[(1R,2S,4S)-4-[[5-[4-[(4-chloropyrazol-1-yl)methyl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate

C21H24ClN5O5S2 — CID 161264408

IUPAC[(1R,2S,4S)-4-[[5-[4-[(4-chloropyrazol-1-yl)methyl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate
SMILESCc1sc(C(=O)c2cncnc2C[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1Cn1cc(Cl)cn1
InChIInChI=1S/C21H24ClN5O5S2/c1-12-14(8-27-9-16(22)6-26-27)5-20(33-12)21(29)17-7-24-11-25-18(17)3-13-2-15(19(28)4-13)10-32-34(23,30)31/h5-7,9,11,13,15,19,28H,2-4,8,10H2,1H3,(H2,23,30,31)/t13-,15+,19-/m0/s1
InChIKeyWTVYMFICXZJYDZ-OHNRDTAOSA-N
MW526.04 g/mol
LogP2.13
Rot. Bonds9

About [(1R,2S,4S)-4-[[5-[4-[(4-chloropyrazol-1-yl)methyl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate

[(1R,2S,4S)-4-[[5-[4-[(4-chloropyrazol-1-yl)methyl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 161264408) has the molecular formula C21H24ClN5O5S2 and a molecular weight of 526.04 g/mol. Its IUPAC name is [(1R,2S,4S)-4-[[5-[4-[(4-chloropyrazol-1-yl)methyl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2S,4S)-4-[[5-[4-[(4-chloropyrazol-1-yl)methyl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate
PubChem CID161264408
Molecular FormulaC21H24ClN5O5S2
Molecular Weight526.04 g/mol
Exact Mass525.09
IUPAC Name[(1R,2S,4S)-4-[[5-[4-[(4-chloropyrazol-1-yl)methyl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate
SMILESCc1sc(C(=O)c2cncnc2C[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1Cn1cc(Cl)cn1
InChIInChI=1S/C21H24ClN5O5S2/c1-12-14(8-27-9-16(22)6-26-27)5-20(33-12)21(29)17-7-24-11-25-18(17)3-13-2-15(19(28)4-13)10-32-34(23,30)31/h5-7,9,11,13,15,19,28H,2-4,8,10H2,1H3,(H2,23,30,31)/t13-,15+,19-/m0/s1
InChIKeyWTVYMFICXZJYDZ-OHNRDTAOSA-N
XLogP2.13
TPSA150.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.04
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(1R,2S,4S)-4-[[5-[4-[(4-chloropyrazol-1-yl)methyl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate with MolForge

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Related Compounds

[(1R,2S,4S)-4-[[5-[4-(3-chlorophenyl)sulfonyl-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate
CID 161039722
[(1R,2S,4S)-4-[[5-[1-[(2,5-dichlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate
CID 158060603
[(1R,2S,4S)-4-[[5-[4-[(2,3-dichlorophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate
CID 161039721
[(1R,2S,4S)-2-hydroxy-4-[[5-[1-[(3-methoxyphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate
CID 160755235
[(1R,2S,4R)-4-[[5-[4-(6-chloro-1,3-dihydro-2-benzothiophen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118639360
[(1R,3S)-3-[[5-[4-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354489
[(1R,3S)-3-[[5-[5-methyl-4-[(3-methylphenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 144991693
2-[(1R,2S,4S)-4-[[5-[4-[[3-[(dimethylamino)methyl]indol-1-yl]methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]ethanesulfonamide
CID 159100412
[(1R,2R)-3-[[5-[4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 129253709
[(1R,2R,3S,4S)-4-[[5-[1-[(3-chloro-5-fluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2,3-dihydroxycyclopentyl]methyl sulfamate
CID 159401140
[(1R,2S,4R)-4-[[5-[5-chloro-4-[(R)-hydroxy-(2-methoxyphenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628858
[(1R,2S,4R)-4-[[5-[5-chloro-4-[(S)-hydroxy(oxan-4-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628832

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S)-4-[[5-[4-[(4-chloropyrazol-1-yl)methyl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2S,4S)-4-[[5-[4-[(4-chloropyrazol-1-yl)methyl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate (CID 161264408) is [(1R,2S,4S)-4-[[5-[4-[(4-chloropyrazol-1-yl)methyl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2S,4S)-4-[[5-[4-[(4-chloropyrazol-1-yl)methyl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2S,4S)-4-[[5-[4-[(4-chloropyrazol-1-yl)methyl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate is Cc1sc(C(=O)c2cncnc2C[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1Cn1cc(Cl)cn1.
What is the InChIKey of [(1R,2S,4S)-4-[[5-[4-[(4-chloropyrazol-1-yl)methyl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate?
The InChIKey is WTVYMFICXZJYDZ-OHNRDTAOSA-N. The full InChI is InChI=1S/C21H24ClN5O5S2/c1-12-14(8-27-9-16(22)6-26-27)5-20(33-12)21(29)17-7-24-11-25-18(17)3-13-2-15(19(28)4-13)10-32-34(23,30)31/h5-7,9,11,13,15,19,28H,2-4,8,10H2,1H3,(H2,23,30,31)/t13-,15+,19-/m0/s1.
What are the key properties of [(1R,2S,4S)-4-[[5-[4-[(4-chloropyrazol-1-yl)methyl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate?
[(1R,2S,4S)-4-[[5-[4-[(4-chloropyrazol-1-yl)methyl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 526.04 g/mol, XLogP of 2.13, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S)-4-[[5-[4-[(4-chloropyrazol-1-yl)methyl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 161264408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).