2-chloro-N-[4-[(4-cyclopropyl-2-methylbut-3-yn-2-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-6-morpholin-4-ylpyridine-4-carboxamide

C28H35ClN4O3 — CID 90839425

IUPAC2-chloro-N-[4-[(4-cyclopropyl-2-methylbut-3-yn-2-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-6-morpholin-4-ylpyridine-4-carboxamide
SMILESCC(C)(C#CC1CC1)NCC(O)C(Cc1ccccc1)NC(=O)c1cc(Cl)nc(N2CCOCC2)c1
InChIInChI=1S/C28H35ClN4O3/c1-28(2,11-10-20-8-9-20)30-19-24(34)23(16-21-6-4-3-5-7-21)31-27(35)22-17-25(29)32-26(18-22)33-12-14-36-15-13-33/h3-7,17-18,20,23-24,30,34H,8-9,12-16,19H2,1-2H3,(H,31,35)
InChIKeyMKDDBCQYTWFNQP-UHFFFAOYSA-N
MW511.07 g/mol
LogP3.06
Rot. Bonds9

About 2-chloro-N-[4-[(4-cyclopropyl-2-methylbut-3-yn-2-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-6-morpholin-4-ylpyridine-4-carboxamide

2-chloro-N-[4-[(4-cyclopropyl-2-methylbut-3-yn-2-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-6-morpholin-4-ylpyridine-4-carboxamide (PubChem CID 90839425) has the molecular formula C28H35ClN4O3 and a molecular weight of 511.07 g/mol. Its IUPAC name is 2-chloro-N-[4-[(4-cyclopropyl-2-methylbut-3-yn-2-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-6-morpholin-4-ylpyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[4-[(4-cyclopropyl-2-methylbut-3-yn-2-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-6-morpholin-4-ylpyridine-4-carboxamide
PubChem CID90839425
Molecular FormulaC28H35ClN4O3
Molecular Weight511.07 g/mol
Exact Mass510.24
IUPAC Name2-chloro-N-[4-[(4-cyclopropyl-2-methylbut-3-yn-2-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-6-morpholin-4-ylpyridine-4-carboxamide
SMILESCC(C)(C#CC1CC1)NCC(O)C(Cc1ccccc1)NC(=O)c1cc(Cl)nc(N2CCOCC2)c1
InChIInChI=1S/C28H35ClN4O3/c1-28(2,11-10-20-8-9-20)30-19-24(34)23(16-21-6-4-3-5-7-21)31-27(35)22-17-25(29)32-26(18-22)33-12-14-36-15-13-33/h3-7,17-18,20,23-24,30,34H,8-9,12-16,19H2,1-2H3,(H,31,35)
InChIKeyMKDDBCQYTWFNQP-UHFFFAOYSA-N
XLogP3.06
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.07
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-chloro-N-[4-[(4-cyclopropyl-2-methylbut-3-yn-2-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-6-morpholin-4-ylpyridine-4-carboxamide with MolForge

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Related Compounds

N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-6-[[(1S,2S)-2-methylcyclopropyl]methylamino]pyridine-4-carboxamide
CID 70214451
2-chloro-6-(1,4-oxazepan-4-yl)pyridine-4-carboxylic acid
CID 55139980
N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-[[(2S)-3-methylbutan-2-yl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
CID 46927553
N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-3-propylbenzamide
CID 69424338
N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]pyridine-4-carboxamide
CID 71717624
tert-butyl N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylmethylamino)-1-phenylbutan-2-yl]carbamate
CID 69428367
5-bromo-1-N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 70214446
[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]carbamic acid
CID 141047745
N-[(2S,3R)-4-(tert-butylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
CID 69357968
3-ethyl-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-9,11,11-trimethyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
CID 91327321
4-[6-chloro-4-(1-iodo-1-phenylethyl)-2-pyridinyl]morpholine
CID 170120523
1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-pyridin-4-ylpropan-2-ylamino)butan-2-yl]-5-piperidin-1-yl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 90655842

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[(4-cyclopropyl-2-methylbut-3-yn-2-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-6-morpholin-4-ylpyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[4-[(4-cyclopropyl-2-methylbut-3-yn-2-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-6-morpholin-4-ylpyridine-4-carboxamide (CID 90839425) is 2-chloro-N-[4-[(4-cyclopropyl-2-methylbut-3-yn-2-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-6-morpholin-4-ylpyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[4-[(4-cyclopropyl-2-methylbut-3-yn-2-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-6-morpholin-4-ylpyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[4-[(4-cyclopropyl-2-methylbut-3-yn-2-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-6-morpholin-4-ylpyridine-4-carboxamide is CC(C)(C#CC1CC1)NCC(O)C(Cc1ccccc1)NC(=O)c1cc(Cl)nc(N2CCOCC2)c1.
What is the InChIKey of 2-chloro-N-[4-[(4-cyclopropyl-2-methylbut-3-yn-2-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-6-morpholin-4-ylpyridine-4-carboxamide?
The InChIKey is MKDDBCQYTWFNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O3/c1-28(2,11-10-20-8-9-20)30-19-24(34)23(16-21-6-4-3-5-7-21)31-27(35)22-17-25(29)32-26(18-22)33-12-14-36-15-13-33/h3-7,17-18,20,23-24,30,34H,8-9,12-16,19H2,1-2H3,(H,31,35).
What are the key properties of 2-chloro-N-[4-[(4-cyclopropyl-2-methylbut-3-yn-2-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-6-morpholin-4-ylpyridine-4-carboxamide?
2-chloro-N-[4-[(4-cyclopropyl-2-methylbut-3-yn-2-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-6-morpholin-4-ylpyridine-4-carboxamide has a molecular weight of 511.07 g/mol, XLogP of 3.06, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[(4-cyclopropyl-2-methylbut-3-yn-2-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-6-morpholin-4-ylpyridine-4-carboxamide is sourced from PubChem (CID 90839425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).