propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate

C31H38N8O4 — CID 118618486

About propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate

propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate (PubChem CID 118618486) has the molecular formula C31H38N8O4 and a molecular weight of 586.70 g/mol. Its IUPAC name is propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]amino]-4-(1-methylindol-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]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
• PubChem CID: 118618486
• Molecular Formula: C31H38N8O4
• Molecular Weight: 586.70 g/mol
• Exact Mass: 586.30
• IUPAC Name: propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)nc1N(C)CCN(C)C
• InChI: InChI=1S/C31H38N8O4/c1-9-26(40)33-23-16-24(29(42-8)36-28(23)38(6)15-14-37(4)5)34-31-32-17-21(30(41)43-19(2)3)27(35-31)22-18-39(7)25-13-11-10-12-20(22)25/h9-13,16-19H,1,14-15H2,2-8H3,(H,33,40)(H,32,34,35)
• InChIKey: MUFKAWWXWUPCPO-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 126.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.70
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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]amino]-4-(1-methylindol-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]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate (CID 118618486) is propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]amino]-4-(1-methylindol-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]amino]-4-(1-methylindol-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]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate is C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)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]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate?

The InChIKey is MUFKAWWXWUPCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O4/c1-9-26(40)33-23-16-24(29(42-8)36-28(23)38(6)15-14-37(4)5)34-31-32-17-21(30(41)43-19(2)3)27(35-31)22-18-39(7)25-13-11-10-12-20(22)25/h9-13,16-19H,1,14-15H2,2-8H3,(H,33,40)(H,32,34,35).

What are the key properties of propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate?

propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate has a molecular weight of 586.70 g/mol, XLogP of 4.47, 12 rotatable bonds, 2 hydrogen bond donors, and 11 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]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 118618486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).