N-[8-methyl-5-[2-[4-morpholin-4-yl-5-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide

C28H30N6O3 — CID 177212829

About N-[8-methyl-5-[2-[4-morpholin-4-yl-5-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide

N-[8-methyl-5-[2-[4-morpholin-4-yl-5-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide (PubChem CID 177212829) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is N-[8-methyl-5-[2-[4-morpholin-4-yl-5-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[8-methyl-5-[2-[4-morpholin-4-yl-5-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
• PubChem CID: 177212829
• Molecular Formula: C28H30N6O3
• Molecular Weight: 498.59 g/mol
• Exact Mass: 498.24
• IUPAC Name: N-[8-methyl-5-[2-[4-morpholin-4-yl-5-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
• SMILES: Cc1ncc(C#Cc2cc(N3CCOCC3)c(N[C@H]3CCOC3)cn2)c2cc(NC(=O)C3CC3)ncc12
• InChI: InChI=1S/C28H30N6O3/c1-18-24-15-31-27(33-28(35)19-2-3-19)13-23(24)20(14-29-18)4-5-21-12-26(34-7-10-36-11-8-34)25(16-30-21)32-22-6-9-37-17-22/h12-16,19,22,32H,2-3,6-11,17H2,1H3,(H,31,33,35)/t22-/m0/s1
• InChIKey: ZUXZKNURSQLXGE-QFIPXVFZSA-N
• XLogP: 3.12
• TPSA: 101.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.59
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[8-methyl-5-[2-[4-morpholin-4-yl-5-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?

The IUPAC name of N-[8-methyl-5-[2-[4-morpholin-4-yl-5-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide (CID 177212829) is N-[8-methyl-5-[2-[4-morpholin-4-yl-5-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[8-methyl-5-[2-[4-morpholin-4-yl-5-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[8-methyl-5-[2-[4-morpholin-4-yl-5-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide is Cc1ncc(C#Cc2cc(N3CCOCC3)c(N[C@H]3CCOC3)cn2)c2cc(NC(=O)C3CC3)ncc12.

What is the InChIKey of N-[8-methyl-5-[2-[4-morpholin-4-yl-5-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?

The InChIKey is ZUXZKNURSQLXGE-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-18-24-15-31-27(33-28(35)19-2-3-19)13-23(24)20(14-29-18)4-5-21-12-26(34-7-10-36-11-8-34)25(16-30-21)32-22-6-9-37-17-22/h12-16,19,22,32H,2-3,6-11,17H2,1H3,(H,31,33,35)/t22-/m0/s1.

What are the key properties of N-[8-methyl-5-[2-[4-morpholin-4-yl-5-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?

N-[8-methyl-5-[2-[4-morpholin-4-yl-5-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide has a molecular weight of 498.59 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-methyl-5-[2-[4-morpholin-4-yl-5-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 177212829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).