[(1R,2S,4R)-2-hydroxy-4-[[5-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate

C22H31N5O5S2 — CID 151442307

IUPAC[(1R,2S,4R)-2-hydroxy-4-[[5-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate
SMILESCNS(=O)(=O)O[C@@H]1C[C@H](Nc2ncncc2C(=O)c2cc(CN3CCC[C@H](C)C3)cs2)C[C@@H]1O
InChIInChI=1S/C22H31N5O5S2/c1-14-4-3-5-27(10-14)11-15-6-20(33-12-15)21(29)17-9-24-13-25-22(17)26-16-7-18(28)19(8-16)32-34(30,31)23-2/h6,9,12-14,16,18-19,23,28H,3-5,7-8,10-11H2,1-2H3,(H,24,25,26)/t14-,16+,18-,19+/m0/s1
InChIKeyPETVHEJERNEZFN-QNDJGXFYSA-N
MW509.65 g/mol
LogP1.79
Rot. Bonds9

About [(1R,2S,4R)-2-hydroxy-4-[[5-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate

[(1R,2S,4R)-2-hydroxy-4-[[5-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate (PubChem CID 151442307) has the molecular formula C22H31N5O5S2 and a molecular weight of 509.65 g/mol. Its IUPAC name is [(1R,2S,4R)-2-hydroxy-4-[[5-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate.

Molecular Properties

Compound Name[(1R,2S,4R)-2-hydroxy-4-[[5-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate
PubChem CID151442307
Molecular FormulaC22H31N5O5S2
Molecular Weight509.65 g/mol
Exact Mass509.18
IUPAC Name[(1R,2S,4R)-2-hydroxy-4-[[5-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate
SMILESCNS(=O)(=O)O[C@@H]1C[C@H](Nc2ncncc2C(=O)c2cc(CN3CCC[C@H](C)C3)cs2)C[C@@H]1O
InChIInChI=1S/C22H31N5O5S2/c1-14-4-3-5-27(10-14)11-15-6-20(33-12-15)21(29)17-9-24-13-25-22(17)26-16-7-18(28)19(8-16)32-34(30,31)23-2/h6,9,12-14,16,18-19,23,28H,3-5,7-8,10-11H2,1-2H3,(H,24,25,26)/t14-,16+,18-,19+/m0/s1
InChIKeyPETVHEJERNEZFN-QNDJGXFYSA-N
XLogP1.79
TPSA133.75 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(1R,2S,4R)-2-hydroxy-4-[[5-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate with MolForge

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Related Compounds

[(1R,2S,4R)-4-[[5-[4-[(1R)-7-fluoro-3,4-dihydro-1H-isochromen-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 151236426
[(1R,2S,4R)-4-[[5-[4-[(1R)-7-bromo-3,4-dihydro-1H-isochromen-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 151334664
[(1R,2S,4R)-4-[[5-[4-[(1S)-5-chloro-2-methyl-1,3-dihydroisoindol-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 151769579
[(1R,2S,4R)-4-[[5-[4-[(R)-(3-chlorophenyl)-(dimethylamino)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 151386372
[(1R,2S,4R)-4-[[5-[1-[(5-bromo-3-pyridinyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 151384274
[(1R,2S,4R)-4-[[5-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118639093
[(1R,2S,4R)-2-hydroxy-4-[[5-[4-[(4-methylpyrazol-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid
CID 118628996
[(1R,2S,4R)-4-[[5-[5-chloro-4-(1-hydroxyethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-[(3,3-difluoropiperidin-1-yl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-2-hydroxy-4-[[5-[4-(methoxymethyl)furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[4-[(3-methylpiperidin-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate
CID 160628778
[(1R,2S,4R)-4-[[5-[1-benzyl-5-(hydroxymethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 151356212
[(1R,2S,4R)-4-[[5-[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 151948773
[(1R,2S,4R)-4-[[5-[1-[(2,5-difluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 151368323
[(1R,2S,4R)-4-[[5-[1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 150198034

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-2-hydroxy-4-[[5-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate?
The IUPAC name of [(1R,2S,4R)-2-hydroxy-4-[[5-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate (CID 151442307) is [(1R,2S,4R)-2-hydroxy-4-[[5-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate.
What is the SMILES notation for [(1R,2S,4R)-2-hydroxy-4-[[5-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate?
The canonical SMILES for [(1R,2S,4R)-2-hydroxy-4-[[5-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate is CNS(=O)(=O)O[C@@H]1C[C@H](Nc2ncncc2C(=O)c2cc(CN3CCC[C@H](C)C3)cs2)C[C@@H]1O.
What is the InChIKey of [(1R,2S,4R)-2-hydroxy-4-[[5-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate?
The InChIKey is PETVHEJERNEZFN-QNDJGXFYSA-N. The full InChI is InChI=1S/C22H31N5O5S2/c1-14-4-3-5-27(10-14)11-15-6-20(33-12-15)21(29)17-9-24-13-25-22(17)26-16-7-18(28)19(8-16)32-34(30,31)23-2/h6,9,12-14,16,18-19,23,28H,3-5,7-8,10-11H2,1-2H3,(H,24,25,26)/t14-,16+,18-,19+/m0/s1.
What are the key properties of [(1R,2S,4R)-2-hydroxy-4-[[5-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate?
[(1R,2S,4R)-2-hydroxy-4-[[5-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate has a molecular weight of 509.65 g/mol, XLogP of 1.79, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-2-hydroxy-4-[[5-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate is sourced from PubChem (CID 151442307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).