1-[1-[2-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]acetyl]piperidin-4-yl]-3-methyl-8-(6-methyl-3-pyridinyl)imidazo[4,5-c][1,5]naphthyridin-2-one

C41H40ClN11O4 — CID 162740642

IUPAC1-[1-[2-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]acetyl]piperidin-4-yl]-3-methyl-8-(6-methyl-3-pyridinyl)imidazo[4,5-c][1,5]naphthyridin-2-one
SMILESCOc1c(C)cnc(Cn2cc(C#CCOCC(=O)N3CCC(n4c(=O)n(C)c5cnc6ccc(-c7ccc(C)nc7)nc6c54)CC3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C41H40ClN11O4/c1-23-17-45-31(25(3)37(23)56-5)21-52-20-27(34-38(42)48-40(43)49-39(34)52)7-6-16-57-22-33(54)51-14-12-28(13-15-51)53-36-32(50(4)41(53)55)19-46-30-11-10-29(47-35(30)36)26-9-8-24(2)44-18-26/h8-11,17-20,28H,12-16,21-22H2,1-5H3,(H2,43,48,49)
InChIKeyFLKILSHJQVCVQQ-UHFFFAOYSA-N
MW786.30 g/mol
LogP4.93
Rot. Bonds8

About 1-[1-[2-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]acetyl]piperidin-4-yl]-3-methyl-8-(6-methyl-3-pyridinyl)imidazo[4,5-c][1,5]naphthyridin-2-one

1-[1-[2-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]acetyl]piperidin-4-yl]-3-methyl-8-(6-methyl-3-pyridinyl)imidazo[4,5-c][1,5]naphthyridin-2-one (PubChem CID 162740642) has the molecular formula C41H40ClN11O4 and a molecular weight of 786.30 g/mol. Its IUPAC name is 1-[1-[2-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]acetyl]piperidin-4-yl]-3-methyl-8-(6-methyl-3-pyridinyl)imidazo[4,5-c][1,5]naphthyridin-2-one.

Molecular Properties

Compound Name1-[1-[2-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]acetyl]piperidin-4-yl]-3-methyl-8-(6-methyl-3-pyridinyl)imidazo[4,5-c][1,5]naphthyridin-2-one
PubChem CID162740642
Molecular FormulaC41H40ClN11O4
Molecular Weight786.30 g/mol
Exact Mass785.30
IUPAC Name1-[1-[2-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]acetyl]piperidin-4-yl]-3-methyl-8-(6-methyl-3-pyridinyl)imidazo[4,5-c][1,5]naphthyridin-2-one
SMILESCOc1c(C)cnc(Cn2cc(C#CCOCC(=O)N3CCC(n4c(=O)n(C)c5cnc6ccc(-c7ccc(C)nc7)nc6c54)CC3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C41H40ClN11O4/c1-23-17-45-31(25(3)37(23)56-5)21-52-20-27(34-38(42)48-40(43)49-39(34)52)7-6-16-57-22-33(54)51-14-12-28(13-15-51)53-36-32(50(4)41(53)55)19-46-30-11-10-29(47-35(30)36)26-9-8-24(2)44-18-26/h8-11,17-20,28H,12-16,21-22H2,1-5H3,(H2,43,48,49)
InChIKeyFLKILSHJQVCVQQ-UHFFFAOYSA-N
XLogP4.93
TPSA173.99 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.30
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-[1-[2-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]acetyl]piperidin-4-yl]-3-methyl-8-(6-methyl-3-pyridinyl)imidazo[4,5-c][1,5]naphthyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]acetyl]piperidin-4-yl]-3-methyl-8-(6-methyl-3-pyridinyl)imidazo[4,5-c][1,5]naphthyridin-2-one?
The IUPAC name of 1-[1-[2-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]acetyl]piperidin-4-yl]-3-methyl-8-(6-methyl-3-pyridinyl)imidazo[4,5-c][1,5]naphthyridin-2-one (CID 162740642) is 1-[1-[2-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]acetyl]piperidin-4-yl]-3-methyl-8-(6-methyl-3-pyridinyl)imidazo[4,5-c][1,5]naphthyridin-2-one.
What is the SMILES notation for 1-[1-[2-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]acetyl]piperidin-4-yl]-3-methyl-8-(6-methyl-3-pyridinyl)imidazo[4,5-c][1,5]naphthyridin-2-one?
The canonical SMILES for 1-[1-[2-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]acetyl]piperidin-4-yl]-3-methyl-8-(6-methyl-3-pyridinyl)imidazo[4,5-c][1,5]naphthyridin-2-one is COc1c(C)cnc(Cn2cc(C#CCOCC(=O)N3CCC(n4c(=O)n(C)c5cnc6ccc(-c7ccc(C)nc7)nc6c54)CC3)c3c(Cl)nc(N)nc32)c1C.
What is the InChIKey of 1-[1-[2-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]acetyl]piperidin-4-yl]-3-methyl-8-(6-methyl-3-pyridinyl)imidazo[4,5-c][1,5]naphthyridin-2-one?
The InChIKey is FLKILSHJQVCVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40ClN11O4/c1-23-17-45-31(25(3)37(23)56-5)21-52-20-27(34-38(42)48-40(43)49-39(34)52)7-6-16-57-22-33(54)51-14-12-28(13-15-51)53-36-32(50(4)41(53)55)19-46-30-11-10-29(47-35(30)36)26-9-8-24(2)44-18-26/h8-11,17-20,28H,12-16,21-22H2,1-5H3,(H2,43,48,49).
What are the key properties of 1-[1-[2-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]acetyl]piperidin-4-yl]-3-methyl-8-(6-methyl-3-pyridinyl)imidazo[4,5-c][1,5]naphthyridin-2-one?
1-[1-[2-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]acetyl]piperidin-4-yl]-3-methyl-8-(6-methyl-3-pyridinyl)imidazo[4,5-c][1,5]naphthyridin-2-one has a molecular weight of 786.30 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]acetyl]piperidin-4-yl]-3-methyl-8-(6-methyl-3-pyridinyl)imidazo[4,5-c][1,5]naphthyridin-2-one is sourced from PubChem (CID 162740642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).