N-cycloheptyl-4-[5-cyclopropyl-4-[(3,3-dimethylpiperidin-4-yl)-methylamino]pyrido[3,4-d]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

C33H42N8O — CID 155394366

About N-cycloheptyl-4-[5-cyclopropyl-4-[(3,3-dimethylpiperidin-4-yl)-methylamino]pyrido[3,4-d]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

N-cycloheptyl-4-[5-cyclopropyl-4-[(3,3-dimethylpiperidin-4-yl)-methylamino]pyrido[3,4-d]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 155394366) has the molecular formula C33H42N8O and a molecular weight of 566.75 g/mol. Its IUPAC name is N-cycloheptyl-4-[5-cyclopropyl-4-[(3,3-dimethylpiperidin-4-yl)-methylamino]pyrido[3,4-d]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-cycloheptyl-4-[5-cyclopropyl-4-[(3,3-dimethylpiperidin-4-yl)-methylamino]pyrido[3,4-d]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
• PubChem CID: 155394366
• Molecular Formula: C33H42N8O
• Molecular Weight: 566.75 g/mol
• Exact Mass: 566.35
• IUPAC Name: N-cycloheptyl-4-[5-cyclopropyl-4-[(3,3-dimethylpiperidin-4-yl)-methylamino]pyrido[3,4-d]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
• SMILES: CN(c1nc(-c2ccnc3[nH]c(C(=O)NC4CCCCCC4)cc23)nc2cncc(C3CC3)c12)C1CCNCC1(C)C
• InChI: InChI=1S/C33H42N8O/c1-33(2)19-34-14-13-27(33)41(3)31-28-24(20-10-11-20)17-35-18-26(28)39-30(40-31)22-12-15-36-29-23(22)16-25(38-29)32(42)37-21-8-6-4-5-7-9-21/h12,15-18,20-21,27,34H,4-11,13-14,19H2,1-3H3,(H,36,38)(H,37,42)
• InChIKey: VMQBGGAMRHEPMU-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 111.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.75
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-4-[5-cyclopropyl-4-[(3,3-dimethylpiperidin-4-yl)-methylamino]pyrido[3,4-d]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?

The IUPAC name of N-cycloheptyl-4-[5-cyclopropyl-4-[(3,3-dimethylpiperidin-4-yl)-methylamino]pyrido[3,4-d]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 155394366) is N-cycloheptyl-4-[5-cyclopropyl-4-[(3,3-dimethylpiperidin-4-yl)-methylamino]pyrido[3,4-d]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for N-cycloheptyl-4-[5-cyclopropyl-4-[(3,3-dimethylpiperidin-4-yl)-methylamino]pyrido[3,4-d]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for N-cycloheptyl-4-[5-cyclopropyl-4-[(3,3-dimethylpiperidin-4-yl)-methylamino]pyrido[3,4-d]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is CN(c1nc(-c2ccnc3[nH]c(C(=O)NC4CCCCCC4)cc23)nc2cncc(C3CC3)c12)C1CCNCC1(C)C.

What is the InChIKey of N-cycloheptyl-4-[5-cyclopropyl-4-[(3,3-dimethylpiperidin-4-yl)-methylamino]pyrido[3,4-d]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?

The InChIKey is VMQBGGAMRHEPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N8O/c1-33(2)19-34-14-13-27(33)41(3)31-28-24(20-10-11-20)17-35-18-26(28)39-30(40-31)22-12-15-36-29-23(22)16-25(38-29)32(42)37-21-8-6-4-5-7-9-21/h12,15-18,20-21,27,34H,4-11,13-14,19H2,1-3H3,(H,36,38)(H,37,42).

What are the key properties of N-cycloheptyl-4-[5-cyclopropyl-4-[(3,3-dimethylpiperidin-4-yl)-methylamino]pyrido[3,4-d]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?

N-cycloheptyl-4-[5-cyclopropyl-4-[(3,3-dimethylpiperidin-4-yl)-methylamino]pyrido[3,4-d]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 566.75 g/mol, XLogP of 5.72, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cycloheptyl-4-[5-cyclopropyl-4-[(3,3-dimethylpiperidin-4-yl)-methylamino]pyrido[3,4-d]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 155394366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).