4-cyclopropyl-N-[3-[3-[[4-cyclopropyl-5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide

C38H44N6O4 — CID 139375261

IUPAC4-cyclopropyl-N-[3-[3-[[4-cyclopropyl-5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide
SMILESCc1c(NC(=O)c2cc(C3CC3)c(CNCCO)cn2)cccc1-c1cccc(NC(=O)c2cc(C3CC3)c(CNCCO)cn2)c1C
InChIInChI=1S/C38H44N6O4/c1-23-29(5-3-7-33(23)43-37(47)35-17-31(25-9-10-25)27(21-41-35)19-39-13-15-45)30-6-4-8-34(24(30)2)44-38(48)36-18-32(26-11-12-26)28(22-42-36)20-40-14-16-46/h3-8,17-18,21-22,25-26,39-40,45-46H,9-16,19-20H2,1-2H3,(H,43,47)(H,44,48)
InChIKeyLJJHFASKVXILJR-UHFFFAOYSA-N
MW648.81 g/mol
LogP5.18
Rot. Bonds15

About 4-cyclopropyl-N-[3-[3-[[4-cyclopropyl-5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide

4-cyclopropyl-N-[3-[3-[[4-cyclopropyl-5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide (PubChem CID 139375261) has the molecular formula C38H44N6O4 and a molecular weight of 648.81 g/mol. Its IUPAC name is 4-cyclopropyl-N-[3-[3-[[4-cyclopropyl-5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-cyclopropyl-N-[3-[3-[[4-cyclopropyl-5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide
PubChem CID139375261
Molecular FormulaC38H44N6O4
Molecular Weight648.81 g/mol
Exact Mass648.34
IUPAC Name4-cyclopropyl-N-[3-[3-[[4-cyclopropyl-5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide
SMILESCc1c(NC(=O)c2cc(C3CC3)c(CNCCO)cn2)cccc1-c1cccc(NC(=O)c2cc(C3CC3)c(CNCCO)cn2)c1C
InChIInChI=1S/C38H44N6O4/c1-23-29(5-3-7-33(23)43-37(47)35-17-31(25-9-10-25)27(21-41-35)19-39-13-15-45)30-6-4-8-34(24(30)2)44-38(48)36-18-32(26-11-12-26)28(22-42-36)20-40-14-16-46/h3-8,17-18,21-22,25-26,39-40,45-46H,9-16,19-20H2,1-2H3,(H,43,47)(H,44,48)
InChIKeyLJJHFASKVXILJR-UHFFFAOYSA-N
XLogP5.18
TPSA148.50 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.81
LogP ≤ 55.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-cyclopropyl-N-[3-[3-[[4-cyclopropyl-5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide 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 4-cyclopropyl-N-[3-[3-[[4-cyclopropyl-5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide?
The IUPAC name of 4-cyclopropyl-N-[3-[3-[[4-cyclopropyl-5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide (CID 139375261) is 4-cyclopropyl-N-[3-[3-[[4-cyclopropyl-5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-cyclopropyl-N-[3-[3-[[4-cyclopropyl-5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide?
The canonical SMILES for 4-cyclopropyl-N-[3-[3-[[4-cyclopropyl-5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide is Cc1c(NC(=O)c2cc(C3CC3)c(CNCCO)cn2)cccc1-c1cccc(NC(=O)c2cc(C3CC3)c(CNCCO)cn2)c1C.
What is the InChIKey of 4-cyclopropyl-N-[3-[3-[[4-cyclopropyl-5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide?
The InChIKey is LJJHFASKVXILJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N6O4/c1-23-29(5-3-7-33(23)43-37(47)35-17-31(25-9-10-25)27(21-41-35)19-39-13-15-45)30-6-4-8-34(24(30)2)44-38(48)36-18-32(26-11-12-26)28(22-42-36)20-40-14-16-46/h3-8,17-18,21-22,25-26,39-40,45-46H,9-16,19-20H2,1-2H3,(H,43,47)(H,44,48).
What are the key properties of 4-cyclopropyl-N-[3-[3-[[4-cyclopropyl-5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide?
4-cyclopropyl-N-[3-[3-[[4-cyclopropyl-5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide has a molecular weight of 648.81 g/mol, XLogP of 5.18, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-N-[3-[3-[[4-cyclopropyl-5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 139375261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).