N-[8-(methylamino)-5-[2-[5-[(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methyl]-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide

C29H33N7O — CID 178121692

About N-[8-(methylamino)-5-[2-[5-[(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methyl]-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide

N-[8-(methylamino)-5-[2-[5-[(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methyl]-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide (PubChem CID 178121692) has the molecular formula C29H33N7O and a molecular weight of 495.63 g/mol. Its IUPAC name is N-[8-(methylamino)-5-[2-[5-[(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methyl]-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[8-(methylamino)-5-[2-[5-[(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methyl]-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
• PubChem CID: 178121692
• Molecular Formula: C29H33N7O
• Molecular Weight: 495.63 g/mol
• Exact Mass: 495.27
• IUPAC Name: N-[8-(methylamino)-5-[2-[5-[(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methyl]-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
• SMILES: CNc1ncc(C#Cc2ccc(CN3CC4CC(CN(C)C4)C3)cn2)c2cc(NC(=O)C3CC3)ncc12
• InChI: InChI=1S/C29H33N7O/c1-30-28-26-13-32-27(34-29(37)22-4-5-22)10-25(26)23(12-33-28)6-8-24-7-3-19(11-31-24)16-36-17-20-9-21(18-36)15-35(2)14-20/h3,7,10-13,20-22H,4-5,9,14-18H2,1-2H3,(H,30,33)(H,32,34,37)
• InChIKey: COCFEGASDWBFBR-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 86.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.63
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[8-(methylamino)-5-[2-[5-[(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methyl]-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?

The IUPAC name of N-[8-(methylamino)-5-[2-[5-[(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methyl]-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide (CID 178121692) is N-[8-(methylamino)-5-[2-[5-[(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methyl]-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[8-(methylamino)-5-[2-[5-[(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methyl]-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[8-(methylamino)-5-[2-[5-[(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methyl]-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide is CNc1ncc(C#Cc2ccc(CN3CC4CC(CN(C)C4)C3)cn2)c2cc(NC(=O)C3CC3)ncc12.

What is the InChIKey of N-[8-(methylamino)-5-[2-[5-[(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methyl]-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?

The InChIKey is COCFEGASDWBFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O/c1-30-28-26-13-32-27(34-29(37)22-4-5-22)10-25(26)23(12-33-28)6-8-24-7-3-19(11-31-24)16-36-17-20-9-21(18-36)15-35(2)14-20/h3,7,10-13,20-22H,4-5,9,14-18H2,1-2H3,(H,30,33)(H,32,34,37).

What are the key properties of N-[8-(methylamino)-5-[2-[5-[(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methyl]-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?

N-[8-(methylamino)-5-[2-[5-[(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methyl]-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide has a molecular weight of 495.63 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-(methylamino)-5-[2-[5-[(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methyl]-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 178121692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).