N-[3-[2-[4-[4-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide

C42H53N7O3 — CID 174180170

About N-[3-[2-[4-[4-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide

N-[3-[2-[4-[4-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide (PubChem CID 174180170) has the molecular formula C42H53N7O3 and a molecular weight of 703.93 g/mol. Its IUPAC name is N-[3-[2-[4-[4-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[3-[2-[4-[4-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide
• PubChem CID: 174180170
• Molecular Formula: C42H53N7O3
• Molecular Weight: 703.93 g/mol
• Exact Mass: 703.42
• IUPAC Name: N-[3-[2-[4-[4-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide
• SMILES: COc1cc(N2CCN(CCC3(C)CC4CC(C)CC(C4)C3)CC2)ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(NC(=O)C4CC4)c3)c2n1
• InChI: InChI=1S/C42H53N7O3/c1-27-18-29-21-30(19-27)25-42(3,24-29)12-13-47-14-16-48(17-15-47)33-10-11-36(37(23-33)52-4)45-41-43-26-35-28(2)20-38(50)49(39(35)46-41)34-7-5-6-32(22-34)44-40(51)31-8-9-31/h5-7,10-11,20,22-23,26-27,29-31H,8-9,12-19,21,24-25H2,1-4H3,(H,44,51)(H,43,45,46)
• InChIKey: IGVPBZYRBLQDHQ-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 104.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.93
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-[4-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide?

The IUPAC name of N-[3-[2-[4-[4-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide (CID 174180170) is N-[3-[2-[4-[4-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[3-[2-[4-[4-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide?

The canonical SMILES for N-[3-[2-[4-[4-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide is COc1cc(N2CCN(CCC3(C)CC4CC(C)CC(C4)C3)CC2)ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(NC(=O)C4CC4)c3)c2n1.

What is the InChIKey of N-[3-[2-[4-[4-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide?

The InChIKey is IGVPBZYRBLQDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53N7O3/c1-27-18-29-21-30(19-27)25-42(3,24-29)12-13-47-14-16-48(17-15-47)33-10-11-36(37(23-33)52-4)45-41-43-26-35-28(2)20-38(50)49(39(35)46-41)34-7-5-6-32(22-34)44-40(51)31-8-9-31/h5-7,10-11,20,22-23,26-27,29-31H,8-9,12-19,21,24-25H2,1-4H3,(H,44,51)(H,43,45,46).

What are the key properties of N-[3-[2-[4-[4-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide?

N-[3-[2-[4-[4-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide has a molecular weight of 703.93 g/mol, XLogP of 7.55, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[4-[4-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 174180170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).