N-[3-(3-cyclopropylprop-2-ynylamino)-2-hydroxypropyl]-2-[methyl(propan-2-ylsulfonyl)amino]-6-(2-methylpropylamino)pyridine-4-carboxamide

C23H37N5O4S — CID 91289636

IUPACN-[3-(3-cyclopropylprop-2-ynylamino)-2-hydroxypropyl]-2-[methyl(propan-2-ylsulfonyl)amino]-6-(2-methylpropylamino)pyridine-4-carboxamide
SMILESCC(C)CNc1cc(C(=O)NCC(O)CNCC#CC2CC2)cc(N(C)S(=O)(=O)C(C)C)n1
InChIInChI=1S/C23H37N5O4S/c1-16(2)13-25-21-11-19(12-22(27-21)28(5)33(31,32)17(3)4)23(30)26-15-20(29)14-24-10-6-7-18-8-9-18/h11-12,16-18,20,24,29H,8-10,13-15H2,1-5H3,(H,25,27)(H,26,30)
InChIKeyLRTWPGXAUAHOIB-UHFFFAOYSA-N
MW479.65 g/mol
LogP1.42
Rot. Bonds12

About N-[3-(3-cyclopropylprop-2-ynylamino)-2-hydroxypropyl]-2-[methyl(propan-2-ylsulfonyl)amino]-6-(2-methylpropylamino)pyridine-4-carboxamide

N-[3-(3-cyclopropylprop-2-ynylamino)-2-hydroxypropyl]-2-[methyl(propan-2-ylsulfonyl)amino]-6-(2-methylpropylamino)pyridine-4-carboxamide (PubChem CID 91289636) has the molecular formula C23H37N5O4S and a molecular weight of 479.65 g/mol. Its IUPAC name is N-[3-(3-cyclopropylprop-2-ynylamino)-2-hydroxypropyl]-2-[methyl(propan-2-ylsulfonyl)amino]-6-(2-methylpropylamino)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(3-cyclopropylprop-2-ynylamino)-2-hydroxypropyl]-2-[methyl(propan-2-ylsulfonyl)amino]-6-(2-methylpropylamino)pyridine-4-carboxamide
PubChem CID91289636
Molecular FormulaC23H37N5O4S
Molecular Weight479.65 g/mol
Exact Mass479.26
IUPAC NameN-[3-(3-cyclopropylprop-2-ynylamino)-2-hydroxypropyl]-2-[methyl(propan-2-ylsulfonyl)amino]-6-(2-methylpropylamino)pyridine-4-carboxamide
SMILESCC(C)CNc1cc(C(=O)NCC(O)CNCC#CC2CC2)cc(N(C)S(=O)(=O)C(C)C)n1
InChIInChI=1S/C23H37N5O4S/c1-16(2)13-25-21-11-19(12-22(27-21)28(5)33(31,32)17(3)4)23(30)26-15-20(29)14-24-10-6-7-18-8-9-18/h11-12,16-18,20,24,29H,8-10,13-15H2,1-5H3,(H,25,27)(H,26,30)
InChIKeyLRTWPGXAUAHOIB-UHFFFAOYSA-N
XLogP1.42
TPSA123.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.65
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 N-[3-(3-cyclopropylprop-2-ynylamino)-2-hydroxypropyl]-2-[methyl(propan-2-ylsulfonyl)amino]-6-(2-methylpropylamino)pyridine-4-carboxamide?
The IUPAC name of N-[3-(3-cyclopropylprop-2-ynylamino)-2-hydroxypropyl]-2-[methyl(propan-2-ylsulfonyl)amino]-6-(2-methylpropylamino)pyridine-4-carboxamide (CID 91289636) is N-[3-(3-cyclopropylprop-2-ynylamino)-2-hydroxypropyl]-2-[methyl(propan-2-ylsulfonyl)amino]-6-(2-methylpropylamino)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-(3-cyclopropylprop-2-ynylamino)-2-hydroxypropyl]-2-[methyl(propan-2-ylsulfonyl)amino]-6-(2-methylpropylamino)pyridine-4-carboxamide?
The canonical SMILES for N-[3-(3-cyclopropylprop-2-ynylamino)-2-hydroxypropyl]-2-[methyl(propan-2-ylsulfonyl)amino]-6-(2-methylpropylamino)pyridine-4-carboxamide is CC(C)CNc1cc(C(=O)NCC(O)CNCC#CC2CC2)cc(N(C)S(=O)(=O)C(C)C)n1.
What is the InChIKey of N-[3-(3-cyclopropylprop-2-ynylamino)-2-hydroxypropyl]-2-[methyl(propan-2-ylsulfonyl)amino]-6-(2-methylpropylamino)pyridine-4-carboxamide?
The InChIKey is LRTWPGXAUAHOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O4S/c1-16(2)13-25-21-11-19(12-22(27-21)28(5)33(31,32)17(3)4)23(30)26-15-20(29)14-24-10-6-7-18-8-9-18/h11-12,16-18,20,24,29H,8-10,13-15H2,1-5H3,(H,25,27)(H,26,30).
What are the key properties of N-[3-(3-cyclopropylprop-2-ynylamino)-2-hydroxypropyl]-2-[methyl(propan-2-ylsulfonyl)amino]-6-(2-methylpropylamino)pyridine-4-carboxamide?
N-[3-(3-cyclopropylprop-2-ynylamino)-2-hydroxypropyl]-2-[methyl(propan-2-ylsulfonyl)amino]-6-(2-methylpropylamino)pyridine-4-carboxamide has a molecular weight of 479.65 g/mol, XLogP of 1.42, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-cyclopropylprop-2-ynylamino)-2-hydroxypropyl]-2-[methyl(propan-2-ylsulfonyl)amino]-6-(2-methylpropylamino)pyridine-4-carboxamide is sourced from PubChem (CID 91289636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).