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

C23H37N5O5S — CID 171087803

IUPAC[(1S,3R)-3-[2-[[1-(3-methoxypropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
SMILESCOCCCS(=O)(=O)N1CCC(Nc2ncc([C@@H]3CC[C@H](OC(=O)NC4(C)CC4)C3)cn2)CC1
InChIInChI=1S/C23H37N5O5S/c1-23(8-9-23)27-22(29)33-20-5-4-17(14-20)18-15-24-21(25-16-18)26-19-6-10-28(11-7-19)34(30,31)13-3-12-32-2/h15-17,19-20H,3-14H2,1-2H3,(H,27,29)(H,24,25,26)/t17-,20+/m1/s1
InChIKeyRPNMOSJOQABMSF-XLIONFOSSA-N
MW495.65 g/mol
LogP2.63
Rot. Bonds10

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

[(1S,3R)-3-[2-[[1-(3-methoxypropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate (PubChem CID 171087803) has the molecular formula C23H37N5O5S and a molecular weight of 495.65 g/mol. Its IUPAC name is [(1S,3R)-3-[2-[[1-(3-methoxypropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate.

Molecular Properties

Compound Name[(1S,3R)-3-[2-[[1-(3-methoxypropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
PubChem CID171087803
Molecular FormulaC23H37N5O5S
Molecular Weight495.65 g/mol
Exact Mass495.25
IUPAC Name[(1S,3R)-3-[2-[[1-(3-methoxypropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
SMILESCOCCCS(=O)(=O)N1CCC(Nc2ncc([C@@H]3CC[C@H](OC(=O)NC4(C)CC4)C3)cn2)CC1
InChIInChI=1S/C23H37N5O5S/c1-23(8-9-23)27-22(29)33-20-5-4-17(14-20)18-15-24-21(25-16-18)26-19-6-10-28(11-7-19)34(30,31)13-3-12-32-2/h15-17,19-20H,3-14H2,1-2H3,(H,27,29)(H,24,25,26)/t17-,20+/m1/s1
InChIKeyRPNMOSJOQABMSF-XLIONFOSSA-N
XLogP2.63
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(1S,3R)-3-[2-(4-methylsulfonylanilino)pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 171087395
[(1S,3R)-3-[2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]cyclopentyl] N-[(2R)-4,4-difluorobutan-2-yl]carbamate
CID 171087254
[3-[2-[[1-[1-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]amino]pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate
CID 176902409
[(1R,3S)-3-[2-[4-(azetidin-3-ylsulfonyl)anilino]pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 171087379
[(1S,3R)-3-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidin-5-yl]cyclopentyl] (4R)-6,6,6-trifluoro-4-methylhexanoate
CID 171087248
8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253076
8-cyclopentyl-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253050
[(1R,3S)-3-[1-tert-butyl-5-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]pyrazol-3-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 154616458
ethyl 1-(3-methoxypropylsulfonyl)piperidine-4-carboxylate
CID 55173077
[(1R,3S)-3-[3-[[3-(methylamino)-1,2,4-triazin-5-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 168895214
2-(cycloheptylamino)-N-(3-methoxypropyl)pyrimidine-5-carboxamide
CID 109251731
2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]acetic acid
CID 63290308

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[2-[[1-(3-methoxypropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
The IUPAC name of [(1S,3R)-3-[2-[[1-(3-methoxypropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate (CID 171087803) is [(1S,3R)-3-[2-[[1-(3-methoxypropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate.
What is the SMILES notation for [(1S,3R)-3-[2-[[1-(3-methoxypropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
The canonical SMILES for [(1S,3R)-3-[2-[[1-(3-methoxypropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate is COCCCS(=O)(=O)N1CCC(Nc2ncc([C@@H]3CC[C@H](OC(=O)NC4(C)CC4)C3)cn2)CC1.
What is the InChIKey of [(1S,3R)-3-[2-[[1-(3-methoxypropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
The InChIKey is RPNMOSJOQABMSF-XLIONFOSSA-N. The full InChI is InChI=1S/C23H37N5O5S/c1-23(8-9-23)27-22(29)33-20-5-4-17(14-20)18-15-24-21(25-16-18)26-19-6-10-28(11-7-19)34(30,31)13-3-12-32-2/h15-17,19-20H,3-14H2,1-2H3,(H,27,29)(H,24,25,26)/t17-,20+/m1/s1.
What are the key properties of [(1S,3R)-3-[2-[[1-(3-methoxypropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
[(1S,3R)-3-[2-[[1-(3-methoxypropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate has a molecular weight of 495.65 g/mol, XLogP of 2.63, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[2-[[1-(3-methoxypropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate is sourced from PubChem (CID 171087803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).