2,2-dimethyl-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]propanamide

About 2,2-dimethyl-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]propanamide

2,2-dimethyl-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]propanamide (PubChem CID 137214791) has the molecular formula C28H29N9O and a molecular weight of 507.60 g/mol. Its IUPAC name is 2,2-dimethyl-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]propanamide.

Molecular Properties

Compound Name	2,2-dimethyl-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]propanamide
PubChem CID	137214791
Molecular Formula	C28H29N9O
Molecular Weight	507.60 g/mol
Exact Mass	507.25
IUPAC Name	2,2-dimethyl-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]propanamide
SMILES	C=N/C(C)=C\N(C)c1ccnc2nc(-c3n[nH]c4ccc(-c5cncc(NC(=O)C(C)(C)C)c5)cc34)[nH]c12
InChI	InChI=1S/C28H29N9O/c1-16(29-5)15-37(6)22-9-10-31-25-24(22)33-26(34-25)23-20-12-17(7-8-21(20)35-36-23)18-11-19(14-30-13-18)32-27(38)28(2,3)4/h7-15H,5H2,1-4,6H3,(H,32,38)(H,35,36)(H,31,33,34)/b16-15-
InChIKey	HGVNMULQLQKFJX-NXVVXOECSA-N
XLogP	5.55
TPSA	127.84 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.60
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-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]propanamide?

The IUPAC name of 2,2-dimethyl-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]propanamide (CID 137214791) is 2,2-dimethyl-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]propanamide.

What is the SMILES notation for 2,2-dimethyl-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]propanamide?

The canonical SMILES for 2,2-dimethyl-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]propanamide is C=N/C(C)=C\N(C)c1ccnc2nc(-c3n[nH]c4ccc(-c5cncc(NC(=O)C(C)(C)C)c5)cc34)[nH]c12.

What is the InChIKey of 2,2-dimethyl-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]propanamide?

The InChIKey is HGVNMULQLQKFJX-NXVVXOECSA-N. The full InChI is InChI=1S/C28H29N9O/c1-16(29-5)15-37(6)22-9-10-31-25-24(22)33-26(34-25)23-20-12-17(7-8-21(20)35-36-23)18-11-19(14-30-13-18)32-27(38)28(2,3)4/h7-15H,5H2,1-4,6H3,(H,32,38)(H,35,36)(H,31,33,34)/b16-15-.

What are the key properties of 2,2-dimethyl-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]propanamide?

2,2-dimethyl-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]propanamide has a molecular weight of 507.60 g/mol, XLogP of 5.55, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-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]propanamide is sourced from PubChem (CID 137214791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).