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

C30H36N8O4 — CID 130201905

IUPACpropan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate
SMILESC=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3c[nH]c4ncccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C30H36N8O4/c1-8-26(39)34-22-14-23(25(41-7)15-24(22)38(6)13-12-37(4)5)35-30-33-17-21(29(40)42-18(2)3)27(36-30)20-16-32-28-19(20)10-9-11-31-28/h8-11,14-18H,1,12-13H2,2-7H3,(H,31,32)(H,34,39)(H,33,35,36)
InChIKeyHKFPIIZGAHWWEG-UHFFFAOYSA-N
MW572.67 g/mol
LogP4.46
Rot. Bonds12

About propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1H-pyrrolo[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-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate (PubChem CID 130201905) has the molecular formula C30H36N8O4 and a molecular weight of 572.67 g/mol. Its IUPAC name is propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1H-pyrrolo[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-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate
PubChem CID130201905
Molecular FormulaC30H36N8O4
Molecular Weight572.67 g/mol
Exact Mass572.29
IUPAC Namepropan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate
SMILESC=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3c[nH]c4ncccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C30H36N8O4/c1-8-26(39)34-22-14-23(25(41-7)15-24(22)38(6)13-12-37(4)5)35-30-33-17-21(29(40)42-18(2)3)27(36-30)20-16-32-28-19(20)10-9-11-31-28/h8-11,14-18H,1,12-13H2,2-7H3,(H,31,32)(H,34,39)(H,33,35,36)
InChIKeyHKFPIIZGAHWWEG-UHFFFAOYSA-N
XLogP4.46
TPSA137.60 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.67
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-(1H-pyrrolo[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-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate (CID 130201905) is propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1H-pyrrolo[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-(1H-pyrrolo[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-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate is C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3c[nH]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-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate?
The InChIKey is HKFPIIZGAHWWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O4/c1-8-26(39)34-22-14-23(25(41-7)15-24(22)38(6)13-12-37(4)5)35-30-33-17-21(29(40)42-18(2)3)27(36-30)20-16-32-28-19(20)10-9-11-31-28/h8-11,14-18H,1,12-13H2,2-7H3,(H,31,32)(H,34,39)(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-(1H-pyrrolo[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-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate has a molecular weight of 572.67 g/mol, XLogP of 4.46, 12 rotatable bonds, 3 hydrogen bond donors, and 10 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-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 130201905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).