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

C31H38N8O4 — CID 118607840

IUPACpropan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate
SMILESC=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ncccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C31H38N8O4/c1-9-27(40)34-23-15-24(26(42-8)16-25(23)38(6)14-13-37(4)5)35-31-33-17-21(30(41)43-19(2)3)28(36-31)22-18-39(7)29-20(22)11-10-12-32-29/h9-12,15-19H,1,13-14H2,2-8H3,(H,34,40)(H,33,35,36)
InChIKeyRPQIJNRGVLJNCN-UHFFFAOYSA-N
MW586.70 g/mol
LogP4.47
Rot. Bonds12

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

propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate (PubChem CID 118607840) has the molecular formula C31H38N8O4 and a molecular weight of 586.70 g/mol. Its IUPAC name is propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate
PubChem CID118607840
Molecular FormulaC31H38N8O4
Molecular Weight586.70 g/mol
Exact Mass586.30
IUPAC Namepropan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate
SMILESC=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ncccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C31H38N8O4/c1-9-27(40)34-23-15-24(26(42-8)16-25(23)38(6)14-13-37(4)5)35-31-33-17-21(30(41)43-19(2)3)28(36-31)22-18-39(7)29-20(22)11-10-12-32-29/h9-12,15-19H,1,13-14H2,2-8H3,(H,34,40)(H,33,35,36)
InChIKeyRPQIJNRGVLJNCN-UHFFFAOYSA-N
XLogP4.47
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.70
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate (CID 118607840) is propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate is C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ncccc34)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate?
The InChIKey is RPQIJNRGVLJNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O4/c1-9-27(40)34-23-15-24(26(42-8)16-25(23)38(6)14-13-37(4)5)35-31-33-17-21(30(41)43-19(2)3)28(36-31)22-18-39(7)29-20(22)11-10-12-32-29/h9-12,15-19H,1,13-14H2,2-8H3,(H,34,40)(H,33,35,36).
What are the key properties of propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate?
propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylpyrrolo[2,3-b]pyridin-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-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 118607840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).