propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate;propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidine-5-carboxylate;propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidine-5-carboxylate;propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[3,2-c]pyridin-3-yl)pyrimidine-5-carboxylate

C124H152N32O16 — CID 157380658

About propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate;propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidine-5-carboxylate;propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidine-5-carboxylate;propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[3,2-c]pyridin-3-yl)pyrimidine-5-carboxylate

propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate;propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidine-5-carboxylate;propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidine-5-carboxylate;propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[3,2-c]pyridin-3-yl)pyrimidine-5-carboxylate (PubChem CID 157380658) has the molecular formula C124H152N32O16 and a molecular weight of 2346.79 g/mol. Its IUPAC name is propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate;propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidine-5-carboxylate;propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidine-5-carboxylate;propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[3,2-c]pyridin-3-yl)pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate;propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidine-5-carboxylate;propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidine-5-carboxylate;propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[3,2-c]pyridin-3-yl)pyrimidine-5-carboxylate
• PubChem CID: 157380658
• Molecular Formula: C124H152N32O16
• Molecular Weight: 2346.79 g/mol
• Exact Mass: 2345.21
• IUPAC Name: propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate;propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidine-5-carboxylate;propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidine-5-carboxylate;propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[3,2-c]pyridin-3-yl)pyrimidine-5-carboxylate
• SMILES: C=CC(=O)Nc1cc(Cc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4cccnc34)n2)c(OC)nc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Cc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccncc34)n2)c(OC)nc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Cc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4cnccc34)n2)c(OC)nc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Cc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ncccc34)n2)c(OC)nc1N(C)CCN(C)C
• InChI: InChI=1S/4C31H38N8O4/c1-9-27(40)34-24-14-20(30(42-8)36-29(24)38(6)13-12-37(4)5)15-26-33-17-22(31(41)43-19(2)3)28(35-26)23-18-39(7)25-10-11-32-16-21(23)25;1-9-27(40)34-24-14-20(30(42-8)36-29(24)38(6)13-12-37(4)5)15-26-33-16-22(31(41)43-19(2)3)28(35-26)23-18-39(7)25-17-32-11-10-21(23)25;1-9-26(40)34-23-15-20(30(42-8)36-29(23)38(6)14-13-37(4)5)16-25-33-17-21(31(41)43-19(2)3)27(35-25)22-18-39(7)24-11-10-12-32-28(22)24;1-9-26(40)34-24-15-20(30(42-8)36-29(24)38(6)14-13-37(4)5)16-25-33-17-22(31(41)43-19(2)3)27(35-25)23-18-39(7)28-21(23)11-10-12-32-28/h2*9-11,14,16-19H,1,12-13,15H2,2-8H3,(H,34,40);2*9-12,15,17-19H,1,13-14,16H2,2-8H3,(H,34,40)
• InChIKey: BKVPXDUFJYDOAM-UHFFFAOYSA-N
• XLogP: 14.85
• TPSA: 510.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 44
• Rotatable Bonds: 48
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2346.79
LogP ≤ 5	14.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate;propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidine-5-carboxylate;propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidine-5-carboxylate;propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[3,2-c]pyridin-3-yl)pyrimidine-5-carboxylate?

The IUPAC name of propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate;propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidine-5-carboxylate;propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidine-5-carboxylate;propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[3,2-c]pyridin-3-yl)pyrimidine-5-carboxylate (CID 157380658) is propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate;propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidine-5-carboxylate;propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidine-5-carboxylate;propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[3,2-c]pyridin-3-yl)pyrimidine-5-carboxylate.

What is the SMILES notation for propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate;propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidine-5-carboxylate;propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidine-5-carboxylate;propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[3,2-c]pyridin-3-yl)pyrimidine-5-carboxylate?

The canonical SMILES for propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate;propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidine-5-carboxylate;propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidine-5-carboxylate;propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[3,2-c]pyridin-3-yl)pyrimidine-5-carboxylate is C=CC(=O)Nc1cc(Cc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4cccnc34)n2)c(OC)nc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Cc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccncc34)n2)c(OC)nc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Cc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4cnccc34)n2)c(OC)nc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Cc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ncccc34)n2)c(OC)nc1N(C)CCN(C)C.

What is the InChIKey of propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate;propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidine-5-carboxylate;propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidine-5-carboxylate;propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[3,2-c]pyridin-3-yl)pyrimidine-5-carboxylate?

The InChIKey is BKVPXDUFJYDOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/4C31H38N8O4/c1-9-27(40)34-24-14-20(30(42-8)36-29(24)38(6)13-12-37(4)5)15-26-33-17-22(31(41)43-19(2)3)28(35-26)23-18-39(7)25-10-11-32-16-21(23)25;1-9-27(40)34-24-14-20(30(42-8)36-29(24)38(6)13-12-37(4)5)15-26-33-16-22(31(41)43-19(2)3)28(35-26)23-18-39(7)25-17-32-11-10-21(23)25;1-9-26(40)34-23-15-20(30(42-8)36-29(23)38(6)14-13-37(4)5)16-25-33-17-21(31(41)43-19(2)3)27(35-25)22-18-39(7)24-11-10-12-32-28(22)24;1-9-26(40)34-24-15-20(30(42-8)36-29(24)38(6)14-13-37(4)5)16-25-33-17-22(31(41)43-19(2)3)27(35-25)23-18-39(7)28-21(23)11-10-12-32-28/h2*9-11,14,16-19H,1,12-13,15H2,2-8H3,(H,34,40);2*9-12,15,17-19H,1,13-14,16H2,2-8H3,(H,34,40).

What are the key properties of propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate;propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidine-5-carboxylate;propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidine-5-carboxylate;propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[3,2-c]pyridin-3-yl)pyrimidine-5-carboxylate?

propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate;propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidine-5-carboxylate;propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidine-5-carboxylate;propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[3,2-c]pyridin-3-yl)pyrimidine-5-carboxylate has a molecular weight of 2346.79 g/mol, XLogP of 14.85, 48 rotatable bonds, 4 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate;propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidine-5-carboxylate;propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidine-5-carboxylate;propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[3,2-c]pyridin-3-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 157380658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).