N-[(2S,3S)-4-amino-2,3-dihydroxybutyl]-4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide

C21H22ClFN6O4 — CID 58770374

IUPACN-[(2S,3S)-4-amino-2,3-dihydroxybutyl]-4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide
SMILESCOc1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NC[C@H](O)[C@@H](O)CN
InChIInChI=1S/C21H22ClFN6O4/c1-33-18-10-26-19(12-6-11(22)2-3-14(12)23)29-20(18)28-15-4-5-25-8-13(15)21(32)27-9-17(31)16(30)7-24/h2-6,8,10,16-17,30-31H,7,9,24H2,1H3,(H,27,32)(H,25,26,28,29)/t16-,17-/m0/s1
InChIKeyHNBWPKDQGMCYJL-IRXDYDNUSA-N
MW476.90 g/mol
LogP1.49
Rot. Bonds9

About N-[(2S,3S)-4-amino-2,3-dihydroxybutyl]-4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide

N-[(2S,3S)-4-amino-2,3-dihydroxybutyl]-4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide (PubChem CID 58770374) has the molecular formula C21H22ClFN6O4 and a molecular weight of 476.90 g/mol. Its IUPAC name is N-[(2S,3S)-4-amino-2,3-dihydroxybutyl]-4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S)-4-amino-2,3-dihydroxybutyl]-4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide
PubChem CID58770374
Molecular FormulaC21H22ClFN6O4
Molecular Weight476.90 g/mol
Exact Mass476.14
IUPAC NameN-[(2S,3S)-4-amino-2,3-dihydroxybutyl]-4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide
SMILESCOc1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NC[C@H](O)[C@@H](O)CN
InChIInChI=1S/C21H22ClFN6O4/c1-33-18-10-26-19(12-6-11(22)2-3-14(12)23)29-20(18)28-15-4-5-25-8-13(15)21(32)27-9-17(31)16(30)7-24/h2-6,8,10,16-17,30-31H,7,9,24H2,1H3,(H,27,32)(H,25,26,28,29)/t16-,17-/m0/s1
InChIKeyHNBWPKDQGMCYJL-IRXDYDNUSA-N
XLogP1.49
TPSA155.51 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.90
LogP ≤ 51.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

N-(3-amino-3-oxopropyl)-4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide
CID 11950433
4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[1-(hydroxymethyl)cyclopropyl]pyridine-3-carboxamide
CID 58770445
4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide
CID 11952402
4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[2-(hydroxymethyl)cyclopropyl]pyridine-3-carboxamide
CID 58770369
4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propyl]pyridine-3-carboxamide
CID 58770371
4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[2-[2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]ethylamino]ethyl]pyridine-3-carboxamide
CID 58770418
4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropylpyrimidin-4-yl]amino]-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 142874263
4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-[2-[(3S,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]ethylamino]propyl]pyridine-3-carboxamide
CID 58770363
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[2-[[4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]ethylamino]-2-oxoethoxy]oxan-2-yl]methyl acetate
CID 58770359
4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide
CID 58770378
(2R)-4-[[4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 58770437
N-[5-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentyl]-4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide
CID 58770380

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-4-amino-2,3-dihydroxybutyl]-4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide?
The IUPAC name of N-[(2S,3S)-4-amino-2,3-dihydroxybutyl]-4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide (CID 58770374) is N-[(2S,3S)-4-amino-2,3-dihydroxybutyl]-4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2S,3S)-4-amino-2,3-dihydroxybutyl]-4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide?
The canonical SMILES for N-[(2S,3S)-4-amino-2,3-dihydroxybutyl]-4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide is COc1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NC[C@H](O)[C@@H](O)CN.
What is the InChIKey of N-[(2S,3S)-4-amino-2,3-dihydroxybutyl]-4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide?
The InChIKey is HNBWPKDQGMCYJL-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H22ClFN6O4/c1-33-18-10-26-19(12-6-11(22)2-3-14(12)23)29-20(18)28-15-4-5-25-8-13(15)21(32)27-9-17(31)16(30)7-24/h2-6,8,10,16-17,30-31H,7,9,24H2,1H3,(H,27,32)(H,25,26,28,29)/t16-,17-/m0/s1.
What are the key properties of N-[(2S,3S)-4-amino-2,3-dihydroxybutyl]-4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide?
N-[(2S,3S)-4-amino-2,3-dihydroxybutyl]-4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide has a molecular weight of 476.90 g/mol, XLogP of 1.49, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-4-amino-2,3-dihydroxybutyl]-4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 58770374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).