[(1S,3R)-3-[2-(4-methylsulfonylanilino)pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate

C21H26N4O4S — CID 171087395

IUPAC[(1S,3R)-3-[2-(4-methylsulfonylanilino)pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
SMILESCC1(NC(=O)O[C@H]2CC[C@@H](c3cnc(Nc4ccc(S(C)(=O)=O)cc4)nc3)C2)CC1
InChIInChI=1S/C21H26N4O4S/c1-21(9-10-21)25-20(26)29-17-6-3-14(11-17)15-12-22-19(23-13-15)24-16-4-7-18(8-5-16)30(2,27)28/h4-5,7-8,12-14,17H,3,6,9-11H2,1-2H3,(H,25,26)(H,22,23,24)/t14-,17+/m1/s1
InChIKeyKPLHFVHVHGQJPV-PBHICJAKSA-N
MW430.53 g/mol
LogP3.54
Rot. Bonds6

About [(1S,3R)-3-[2-(4-methylsulfonylanilino)pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate

[(1S,3R)-3-[2-(4-methylsulfonylanilino)pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate (PubChem CID 171087395) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is [(1S,3R)-3-[2-(4-methylsulfonylanilino)pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate.

Molecular Properties

Compound Name[(1S,3R)-3-[2-(4-methylsulfonylanilino)pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
PubChem CID171087395
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Name[(1S,3R)-3-[2-(4-methylsulfonylanilino)pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
SMILESCC1(NC(=O)O[C@H]2CC[C@@H](c3cnc(Nc4ccc(S(C)(=O)=O)cc4)nc3)C2)CC1
InChIInChI=1S/C21H26N4O4S/c1-21(9-10-21)25-20(26)29-17-6-3-14(11-17)15-12-22-19(23-13-15)24-16-4-7-18(8-5-16)30(2,27)28/h4-5,7-8,12-14,17H,3,6,9-11H2,1-2H3,(H,25,26)(H,22,23,24)/t14-,17+/m1/s1
InChIKeyKPLHFVHVHGQJPV-PBHICJAKSA-N
XLogP3.54
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(1R,3S)-3-[2-[4-(azetidin-3-ylsulfonyl)anilino]pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 171087379
[(1R,3S)-3-[2-[4-(propan-2-ylsulfamoyl)anilino]pyrimidin-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
CID 171087188
[(1S,3R)-3-[2-(4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-(4,4-difluorobutan-2-yl)carbamate
CID 171087464
[(1S,3R)-3-[2-[[1-(3-methoxypropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 171087803
[3-[2-(4-aminosulfanylanilino)pyrimidin-5-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate
CID 171087639
4-[[5-[(1S,3R)-3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfonamide
CID 171087544
1-[4-(cyclopropylamino)-2-(4-methylsulfonylanilino)pyrimidin-5-yl]ethanone
CID 67678495
[(1R,3S)-3-[3-[[3-(methylamino)-1,2,4-triazin-5-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 168895214
[(1R,3S)-3-[3-[(3-methoxy-1,2,4-triazin-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 168895247
[(3S)-3-[2-[2-fluoro-4-(propan-2-ylsulfamoyl)anilino]pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate
CID 171087206
N-(4-methylsulfonylphenyl)-7-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine
CID 67102202
[3-[3-(4-sulfamoylanilino)-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 176874944

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[2-(4-methylsulfonylanilino)pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
The IUPAC name of [(1S,3R)-3-[2-(4-methylsulfonylanilino)pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate (CID 171087395) is [(1S,3R)-3-[2-(4-methylsulfonylanilino)pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate.
What is the SMILES notation for [(1S,3R)-3-[2-(4-methylsulfonylanilino)pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
The canonical SMILES for [(1S,3R)-3-[2-(4-methylsulfonylanilino)pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate is CC1(NC(=O)O[C@H]2CC[C@@H](c3cnc(Nc4ccc(S(C)(=O)=O)cc4)nc3)C2)CC1.
What is the InChIKey of [(1S,3R)-3-[2-(4-methylsulfonylanilino)pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
The InChIKey is KPLHFVHVHGQJPV-PBHICJAKSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-21(9-10-21)25-20(26)29-17-6-3-14(11-17)15-12-22-19(23-13-15)24-16-4-7-18(8-5-16)30(2,27)28/h4-5,7-8,12-14,17H,3,6,9-11H2,1-2H3,(H,25,26)(H,22,23,24)/t14-,17+/m1/s1.
What are the key properties of [(1S,3R)-3-[2-(4-methylsulfonylanilino)pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
[(1S,3R)-3-[2-(4-methylsulfonylanilino)pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate has a molecular weight of 430.53 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[2-(4-methylsulfonylanilino)pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate is sourced from PubChem (CID 171087395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).