1-[(4R)-4-[4-[3-chloro-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpiperidin-1-yl]prop-2-en-1-one

C30H29ClN8O2 — CID 170984021

About 1-[(4R)-4-[4-[3-chloro-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpiperidin-1-yl]prop-2-en-1-one

1-[(4R)-4-[4-[3-chloro-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpiperidin-1-yl]prop-2-en-1-one (PubChem CID 170984021) has the molecular formula C30H29ClN8O2 and a molecular weight of 569.07 g/mol. Its IUPAC name is 1-[(4R)-4-[4-[3-chloro-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(4R)-4-[4-[3-chloro-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 170984021
• Molecular Formula: C30H29ClN8O2
• Molecular Weight: 569.07 g/mol
• Exact Mass: 568.21
• IUPAC Name: 1-[(4R)-4-[4-[3-chloro-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpiperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@@H](c2ccc3ncnc(Nc4ccc(Oc5cnc6c(c5)ncn6C)c(Cl)c4)c3n2)CC1(C)C
• InChI: InChI=1S/C30H29ClN8O2/c1-5-26(40)39-11-10-18(14-30(39,2)3)22-7-8-23-27(37-22)28(34-16-33-23)36-19-6-9-25(21(31)12-19)41-20-13-24-29(32-15-20)38(4)17-35-24/h5-9,12-13,15-18H,1,10-11,14H2,2-4H3,(H,33,34,36)/t18-/m1/s1
• InChIKey: KRBVBJSLCCZHOE-GOSISDBHSA-N
• XLogP: 6.17
• TPSA: 110.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.07
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-[4-[3-chloro-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(4R)-4-[4-[3-chloro-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpiperidin-1-yl]prop-2-en-1-one (CID 170984021) is 1-[(4R)-4-[4-[3-chloro-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpiperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(4R)-4-[4-[3-chloro-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpiperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(4R)-4-[4-[3-chloro-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](c2ccc3ncnc(Nc4ccc(Oc5cnc6c(c5)ncn6C)c(Cl)c4)c3n2)CC1(C)C.

What is the InChIKey of 1-[(4R)-4-[4-[3-chloro-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpiperidin-1-yl]prop-2-en-1-one?

The InChIKey is KRBVBJSLCCZHOE-GOSISDBHSA-N. The full InChI is InChI=1S/C30H29ClN8O2/c1-5-26(40)39-11-10-18(14-30(39,2)3)22-7-8-23-27(37-22)28(34-16-33-23)36-19-6-9-25(21(31)12-19)41-20-13-24-29(32-15-20)38(4)17-35-24/h5-9,12-13,15-18H,1,10-11,14H2,2-4H3,(H,33,34,36)/t18-/m1/s1.

What are the key properties of 1-[(4R)-4-[4-[3-chloro-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpiperidin-1-yl]prop-2-en-1-one?

1-[(4R)-4-[4-[3-chloro-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpiperidin-1-yl]prop-2-en-1-one has a molecular weight of 569.07 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R)-4-[4-[3-chloro-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170984021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).