2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]-N-[1-phenyl-4-(prop-2-ynylamino)butan-2-yl]pyridine-4-carboxamide

C28H39N5O3S — CID 91102690

IUPAC2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]-N-[1-phenyl-4-(prop-2-ynylamino)butan-2-yl]pyridine-4-carboxamide
SMILESC#CCNCCC(Cc1ccccc1)NC(=O)c1cc(NCC2CC2C)nc(N(C)S(=O)(=O)C(C)C)c1
InChIInChI=1S/C28H39N5O3S/c1-6-13-29-14-12-25(16-22-10-8-7-9-11-22)31-28(34)23-17-26(30-19-24-15-21(24)4)32-27(18-23)33(5)37(35,36)20(2)3/h1,7-11,17-18,20-21,24-25,29H,12-16,19H2,2-5H3,(H,30,32)(H,31,34)
InChIKeyFCQFVJJMJVJTCT-UHFFFAOYSA-N
MW525.72 g/mol
LogP3.28
Rot. Bonds14

About 2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]-N-[1-phenyl-4-(prop-2-ynylamino)butan-2-yl]pyridine-4-carboxamide

2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]-N-[1-phenyl-4-(prop-2-ynylamino)butan-2-yl]pyridine-4-carboxamide (PubChem CID 91102690) has the molecular formula C28H39N5O3S and a molecular weight of 525.72 g/mol. Its IUPAC name is 2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]-N-[1-phenyl-4-(prop-2-ynylamino)butan-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]-N-[1-phenyl-4-(prop-2-ynylamino)butan-2-yl]pyridine-4-carboxamide
PubChem CID91102690
Molecular FormulaC28H39N5O3S
Molecular Weight525.72 g/mol
Exact Mass525.28
IUPAC Name2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]-N-[1-phenyl-4-(prop-2-ynylamino)butan-2-yl]pyridine-4-carboxamide
SMILESC#CCNCCC(Cc1ccccc1)NC(=O)c1cc(NCC2CC2C)nc(N(C)S(=O)(=O)C(C)C)c1
InChIInChI=1S/C28H39N5O3S/c1-6-13-29-14-12-25(16-22-10-8-7-9-11-22)31-28(34)23-17-26(30-19-24-15-21(24)4)32-27(18-23)33(5)37(35,36)20(2)3/h1,7-11,17-18,20-21,24-25,29H,12-16,19H2,2-5H3,(H,30,32)(H,31,34)
InChIKeyFCQFVJJMJVJTCT-UHFFFAOYSA-N
XLogP3.28
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.72
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]-N-[1-phenyl-4-(prop-2-ynylamino)butan-2-yl]pyridine-4-carboxamide?
The IUPAC name of 2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]-N-[1-phenyl-4-(prop-2-ynylamino)butan-2-yl]pyridine-4-carboxamide (CID 91102690) is 2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]-N-[1-phenyl-4-(prop-2-ynylamino)butan-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]-N-[1-phenyl-4-(prop-2-ynylamino)butan-2-yl]pyridine-4-carboxamide?
The canonical SMILES for 2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]-N-[1-phenyl-4-(prop-2-ynylamino)butan-2-yl]pyridine-4-carboxamide is C#CCNCCC(Cc1ccccc1)NC(=O)c1cc(NCC2CC2C)nc(N(C)S(=O)(=O)C(C)C)c1.
What is the InChIKey of 2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]-N-[1-phenyl-4-(prop-2-ynylamino)butan-2-yl]pyridine-4-carboxamide?
The InChIKey is FCQFVJJMJVJTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O3S/c1-6-13-29-14-12-25(16-22-10-8-7-9-11-22)31-28(34)23-17-26(30-19-24-15-21(24)4)32-27(18-23)33(5)37(35,36)20(2)3/h1,7-11,17-18,20-21,24-25,29H,12-16,19H2,2-5H3,(H,30,32)(H,31,34).
What are the key properties of 2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]-N-[1-phenyl-4-(prop-2-ynylamino)butan-2-yl]pyridine-4-carboxamide?
2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]-N-[1-phenyl-4-(prop-2-ynylamino)butan-2-yl]pyridine-4-carboxamide has a molecular weight of 525.72 g/mol, XLogP of 3.28, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]-N-[1-phenyl-4-(prop-2-ynylamino)butan-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 91102690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).