2-methyl-N-[(1E,3E)-1-(methylideneamino)-4-[3-[7-(pyrrolidine-1-carbonyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]penta-1,3-dien-2-yl]propanamide

C27H29N9O2 — CID 137246343

IUPAC2-methyl-N-[(1E,3E)-1-(methylideneamino)-4-[3-[7-(pyrrolidine-1-carbonyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]penta-1,3-dien-2-yl]propanamide
SMILESC=N/C=C(\C=C(/C)c1cnc2n[nH]c(-c3nc4c(C(=O)N5CCCC5)cncc4[nH]3)c2c1)NC(=O)C(C)C
InChIInChI=1S/C27H29N9O2/c1-15(2)26(37)31-18(12-28-4)9-16(3)17-10-19-23(34-35-24(19)30-11-17)25-32-21-14-29-13-20(22(21)33-25)27(38)36-7-5-6-8-36/h9-15H,4-8H2,1-3H3,(H,31,37)(H,32,33)(H,30,34,35)/b16-9+,18-12+
InChIKeyPHXUXUJPKLHOBI-URWADJDRSA-N
MW511.59 g/mol
LogP3.85
Rot. Bonds7

About 2-methyl-N-[(1E,3E)-1-(methylideneamino)-4-[3-[7-(pyrrolidine-1-carbonyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]penta-1,3-dien-2-yl]propanamide

2-methyl-N-[(1E,3E)-1-(methylideneamino)-4-[3-[7-(pyrrolidine-1-carbonyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]penta-1,3-dien-2-yl]propanamide (PubChem CID 137246343) has the molecular formula C27H29N9O2 and a molecular weight of 511.59 g/mol. Its IUPAC name is 2-methyl-N-[(1E,3E)-1-(methylideneamino)-4-[3-[7-(pyrrolidine-1-carbonyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]penta-1,3-dien-2-yl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[(1E,3E)-1-(methylideneamino)-4-[3-[7-(pyrrolidine-1-carbonyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]penta-1,3-dien-2-yl]propanamide
PubChem CID137246343
Molecular FormulaC27H29N9O2
Molecular Weight511.59 g/mol
Exact Mass511.24
IUPAC Name2-methyl-N-[(1E,3E)-1-(methylideneamino)-4-[3-[7-(pyrrolidine-1-carbonyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]penta-1,3-dien-2-yl]propanamide
SMILESC=N/C=C(\C=C(/C)c1cnc2n[nH]c(-c3nc4c(C(=O)N5CCCC5)cncc4[nH]3)c2c1)NC(=O)C(C)C
InChIInChI=1S/C27H29N9O2/c1-15(2)26(37)31-18(12-28-4)9-16(3)17-10-19-23(34-35-24(19)30-11-17)25-32-21-14-29-13-20(22(21)33-25)27(38)36-7-5-6-8-36/h9-15H,4-8H2,1-3H3,(H,31,37)(H,32,33)(H,30,34,35)/b16-9+,18-12+
InChIKeyPHXUXUJPKLHOBI-URWADJDRSA-N
XLogP3.85
TPSA144.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-methyl-N-[(1E,3E)-1-(methylideneamino)-4-[3-[7-(pyrrolidine-1-carbonyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]penta-1,3-dien-2-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1E,3E)-1-(methylideneamino)-4-[3-[7-(pyrrolidine-1-carbonyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]penta-1,3-dien-2-yl]propanamide?
The IUPAC name of 2-methyl-N-[(1E,3E)-1-(methylideneamino)-4-[3-[7-(pyrrolidine-1-carbonyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]penta-1,3-dien-2-yl]propanamide (CID 137246343) is 2-methyl-N-[(1E,3E)-1-(methylideneamino)-4-[3-[7-(pyrrolidine-1-carbonyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]penta-1,3-dien-2-yl]propanamide.
What is the SMILES notation for 2-methyl-N-[(1E,3E)-1-(methylideneamino)-4-[3-[7-(pyrrolidine-1-carbonyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]penta-1,3-dien-2-yl]propanamide?
The canonical SMILES for 2-methyl-N-[(1E,3E)-1-(methylideneamino)-4-[3-[7-(pyrrolidine-1-carbonyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]penta-1,3-dien-2-yl]propanamide is C=N/C=C(\C=C(/C)c1cnc2n[nH]c(-c3nc4c(C(=O)N5CCCC5)cncc4[nH]3)c2c1)NC(=O)C(C)C.
What is the InChIKey of 2-methyl-N-[(1E,3E)-1-(methylideneamino)-4-[3-[7-(pyrrolidine-1-carbonyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]penta-1,3-dien-2-yl]propanamide?
The InChIKey is PHXUXUJPKLHOBI-URWADJDRSA-N. The full InChI is InChI=1S/C27H29N9O2/c1-15(2)26(37)31-18(12-28-4)9-16(3)17-10-19-23(34-35-24(19)30-11-17)25-32-21-14-29-13-20(22(21)33-25)27(38)36-7-5-6-8-36/h9-15H,4-8H2,1-3H3,(H,31,37)(H,32,33)(H,30,34,35)/b16-9+,18-12+.
What are the key properties of 2-methyl-N-[(1E,3E)-1-(methylideneamino)-4-[3-[7-(pyrrolidine-1-carbonyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]penta-1,3-dien-2-yl]propanamide?
2-methyl-N-[(1E,3E)-1-(methylideneamino)-4-[3-[7-(pyrrolidine-1-carbonyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]penta-1,3-dien-2-yl]propanamide has a molecular weight of 511.59 g/mol, XLogP of 3.85, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1E,3E)-1-(methylideneamino)-4-[3-[7-(pyrrolidine-1-carbonyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]penta-1,3-dien-2-yl]propanamide is sourced from PubChem (CID 137246343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).