N-[5-[3-[7-[methyl-[(Z)-2-(methylideneamino)prop-1-enyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide

C31H27N9O — CID 137214769

About N-[5-[3-[7-[methyl-[(Z)-2-(methylideneamino)prop-1-enyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide

N-[5-[3-[7-[methyl-[(Z)-2-(methylideneamino)prop-1-enyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide (PubChem CID 137214769) has the molecular formula C31H27N9O and a molecular weight of 541.62 g/mol. Its IUPAC name is N-[5-[3-[7-[methyl-[(Z)-2-(methylideneamino)prop-1-enyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[5-[3-[7-[methyl-[(Z)-2-(methylideneamino)prop-1-enyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide
• PubChem CID: 137214769
• Molecular Formula: C31H27N9O
• Molecular Weight: 541.62 g/mol
• Exact Mass: 541.23
• IUPAC Name: N-[5-[3-[7-[methyl-[(Z)-2-(methylideneamino)prop-1-enyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide
• SMILES: C=N/C(C)=C\N(C)c1ccnc2nc(-c3n[nH]c4ccc(-c5cncc(NC(=O)Cc6ccccc6)c5)cc34)[nH]c12
• InChI: InChI=1S/C31H27N9O/c1-19(32-2)18-40(3)26-11-12-34-30-29(26)36-31(37-30)28-24-15-21(9-10-25(24)38-39-28)22-14-23(17-33-16-22)35-27(41)13-20-7-5-4-6-8-20/h4-12,14-18H,2,13H2,1,3H3,(H,35,41)(H,38,39)(H,34,36,37)/b19-18-
• InChIKey: MPSNJSWWSWNTMQ-HNENSFHCSA-N
• XLogP: 5.74
• TPSA: 127.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.62
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[7-[methyl-[(Z)-2-(methylideneamino)prop-1-enyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide?

The IUPAC name of N-[5-[3-[7-[methyl-[(Z)-2-(methylideneamino)prop-1-enyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide (CID 137214769) is N-[5-[3-[7-[methyl-[(Z)-2-(methylideneamino)prop-1-enyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide.

What is the SMILES notation for N-[5-[3-[7-[methyl-[(Z)-2-(methylideneamino)prop-1-enyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide?

The canonical SMILES for N-[5-[3-[7-[methyl-[(Z)-2-(methylideneamino)prop-1-enyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide is C=N/C(C)=C\N(C)c1ccnc2nc(-c3n[nH]c4ccc(-c5cncc(NC(=O)Cc6ccccc6)c5)cc34)[nH]c12.

What is the InChIKey of N-[5-[3-[7-[methyl-[(Z)-2-(methylideneamino)prop-1-enyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide?

The InChIKey is MPSNJSWWSWNTMQ-HNENSFHCSA-N. The full InChI is InChI=1S/C31H27N9O/c1-19(32-2)18-40(3)26-11-12-34-30-29(26)36-31(37-30)28-24-15-21(9-10-25(24)38-39-28)22-14-23(17-33-16-22)35-27(41)13-20-7-5-4-6-8-20/h4-12,14-18H,2,13H2,1,3H3,(H,35,41)(H,38,39)(H,34,36,37)/b19-18-.

What are the key properties of N-[5-[3-[7-[methyl-[(Z)-2-(methylideneamino)prop-1-enyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide?

N-[5-[3-[7-[methyl-[(Z)-2-(methylideneamino)prop-1-enyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide has a molecular weight of 541.62 g/mol, XLogP of 5.74, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[7-[methyl-[(Z)-2-(methylideneamino)prop-1-enyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide is sourced from PubChem (CID 137214769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).