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

C23H29N5O4S — CID 171087379

IUPAC[(1R,3S)-3-[2-[4-(azetidin-3-ylsulfonyl)anilino]pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
SMILESCC1(NC(=O)O[C@@H]2CC[C@H](c3cnc(Nc4ccc(S(=O)(=O)C5CNC5)cc4)nc3)C2)CC1
InChIInChI=1S/C23H29N5O4S/c1-23(8-9-23)28-22(29)32-18-5-2-15(10-18)16-11-25-21(26-12-16)27-17-3-6-19(7-4-17)33(30,31)20-13-24-14-20/h3-4,6-7,11-12,15,18,20,24H,2,5,8-10,13-14H2,1H3,(H,28,29)(H,25,26,27)/t15-,18+/m0/s1
InChIKeyLRDDJGOXGXDALV-MAUKXSAKSA-N
MW471.58 g/mol
LogP2.88
Rot. Bonds7

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

[(1R,3S)-3-[2-[4-(azetidin-3-ylsulfonyl)anilino]pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate (PubChem CID 171087379) has the molecular formula C23H29N5O4S and a molecular weight of 471.58 g/mol. Its IUPAC name is [(1R,3S)-3-[2-[4-(azetidin-3-ylsulfonyl)anilino]pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[2-[4-(azetidin-3-ylsulfonyl)anilino]pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
PubChem CID171087379
Molecular FormulaC23H29N5O4S
Molecular Weight471.58 g/mol
Exact Mass471.19
IUPAC Name[(1R,3S)-3-[2-[4-(azetidin-3-ylsulfonyl)anilino]pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
SMILESCC1(NC(=O)O[C@@H]2CC[C@H](c3cnc(Nc4ccc(S(=O)(=O)C5CNC5)cc4)nc3)C2)CC1
InChIInChI=1S/C23H29N5O4S/c1-23(8-9-23)28-22(29)32-18-5-2-15(10-18)16-11-25-21(26-12-16)27-17-3-6-19(7-4-17)33(30,31)20-13-24-14-20/h3-4,6-7,11-12,15,18,20,24H,2,5,8-10,13-14H2,1H3,(H,28,29)(H,25,26,27)/t15-,18+/m0/s1
InChIKeyLRDDJGOXGXDALV-MAUKXSAKSA-N
XLogP2.88
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[(1S,3R)-3-[2-(4-methylsulfonylanilino)pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 171087395
[(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
[3-[2-(4-aminosulfanylanilino)pyrimidin-5-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate
CID 171087639
[(1S,3R)-3-[2-[[1-(3-methoxypropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 171087803
[3-[3-(4-sulfamoylanilino)-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 176874944
[(1R,3S)-3-[3-[(3-methoxy-1,2,4-triazin-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 168895247
[(1R,3S)-3-[3-[[3-(methylamino)-1,2,4-triazin-5-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 168895214
[3-[3-[(5-formyl-6-hydroxyisoquinolin-1-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 176998153
4-[[5-[(1S,3R)-3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfonamide
CID 171087544
[(1S,3R)-3-[5-[4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]pyrazin-2-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 176902417
[(1R,3S)-3-[3-[[2-(5-methoxy-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 154616684

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[2-[4-(azetidin-3-ylsulfonyl)anilino]pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
The IUPAC name of [(1R,3S)-3-[2-[4-(azetidin-3-ylsulfonyl)anilino]pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate (CID 171087379) is [(1R,3S)-3-[2-[4-(azetidin-3-ylsulfonyl)anilino]pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate.
What is the SMILES notation for [(1R,3S)-3-[2-[4-(azetidin-3-ylsulfonyl)anilino]pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
The canonical SMILES for [(1R,3S)-3-[2-[4-(azetidin-3-ylsulfonyl)anilino]pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate is CC1(NC(=O)O[C@@H]2CC[C@H](c3cnc(Nc4ccc(S(=O)(=O)C5CNC5)cc4)nc3)C2)CC1.
What is the InChIKey of [(1R,3S)-3-[2-[4-(azetidin-3-ylsulfonyl)anilino]pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
The InChIKey is LRDDJGOXGXDALV-MAUKXSAKSA-N. The full InChI is InChI=1S/C23H29N5O4S/c1-23(8-9-23)28-22(29)32-18-5-2-15(10-18)16-11-25-21(26-12-16)27-17-3-6-19(7-4-17)33(30,31)20-13-24-14-20/h3-4,6-7,11-12,15,18,20,24H,2,5,8-10,13-14H2,1H3,(H,28,29)(H,25,26,27)/t15-,18+/m0/s1.
What are the key properties of [(1R,3S)-3-[2-[4-(azetidin-3-ylsulfonyl)anilino]pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
[(1R,3S)-3-[2-[4-(azetidin-3-ylsulfonyl)anilino]pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate has a molecular weight of 471.58 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[2-[4-(azetidin-3-ylsulfonyl)anilino]pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate is sourced from PubChem (CID 171087379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).