[(1R,3S)-3-[[5-[1-[(3-ethenylsulfinylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

C23H26N6O5S2 — CID 144770222

IUPAC[(1R,3S)-3-[[5-[1-[(3-ethenylsulfinylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESC=CS(=O)c1cccc(Cn2ccc(C(=O)c3cncnc3N[C@H]3CC[C@@H](COS(N)(=O)=O)C3)n2)c1
InChIInChI=1S/C23H26N6O5S2/c1-2-35(31)19-5-3-4-16(11-19)13-29-9-8-21(28-29)22(30)20-12-25-15-26-23(20)27-18-7-6-17(10-18)14-34-36(24,32)33/h2-5,8-9,11-12,15,17-18H,1,6-7,10,13-14H2,(H2,24,32,33)(H,25,26,27)/t17-,18+,35?/m1/s1
InChIKeyRZXAOYGGHCGZND-QEOZRVESSA-N
MW530.63 g/mol
LogP2.00
Rot. Bonds11

About [(1R,3S)-3-[[5-[1-[(3-ethenylsulfinylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

[(1R,3S)-3-[[5-[1-[(3-ethenylsulfinylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 144770222) has the molecular formula C23H26N6O5S2 and a molecular weight of 530.63 g/mol. Its IUPAC name is [(1R,3S)-3-[[5-[1-[(3-ethenylsulfinylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,3S)-3-[[5-[1-[(3-ethenylsulfinylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
PubChem CID144770222
Molecular FormulaC23H26N6O5S2
Molecular Weight530.63 g/mol
Exact Mass530.14
IUPAC Name[(1R,3S)-3-[[5-[1-[(3-ethenylsulfinylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESC=CS(=O)c1cccc(Cn2ccc(C(=O)c3cncnc3N[C@H]3CC[C@@H](COS(N)(=O)=O)C3)n2)c1
InChIInChI=1S/C23H26N6O5S2/c1-2-35(31)19-5-3-4-16(11-19)13-29-9-8-21(28-29)22(30)20-12-25-15-26-23(20)27-18-7-6-17(10-18)14-34-36(24,32)33/h2-5,8-9,11-12,15,17-18H,1,6-7,10,13-14H2,(H2,24,32,33)(H,25,26,27)/t17-,18+,35?/m1/s1
InChIKeyRZXAOYGGHCGZND-QEOZRVESSA-N
XLogP2.00
TPSA159.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

[3-[[5-(1-benzylpyrazole-3-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 123309034
[3-[[5-[1-[(2,5-difluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 123527015
[3-[[5-[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 123689109
[3-fluoro-4-[[5-[1-[[3-[methyl(prop-2-enoyl)amino]phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 123929776
[(1R,2S,4R)-4-[[5-[1-[(3-tert-butylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 90468779
[(1R,3S)-3-[[5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 144770013
[(1R,3S)-3-[[5-[1-[(3-bromophenyl)methyl]-4-chloropyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 144769917
[(1R,3S)-3-[[3-(1-benzylpyrazole-3-carbonyl)-4-pyridinyl]amino]cyclopentyl]methyl sulfamate
CID 144770227
[(1R,2S,4R)-4-[[5-[1-[(4-chlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 90469618
[3-[[3-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carbonyl]-4-pyridinyl]amino]cyclopentyl]methyl sulfamate
CID 123722009
5-[1-[(6-methyl-2-pyridinyl)methyl]pyrazole-3-carbonyl]-4-[[3-(sulfinamoyloxymethyl)cyclopentyl]amino]pyrimidine
CID 123379956
[(1R,2S,4R)-4-[[5-[1-[(2,4-difluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 90468713

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[[5-[1-[(3-ethenylsulfinylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,3S)-3-[[5-[1-[(3-ethenylsulfinylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (CID 144770222) is [(1R,3S)-3-[[5-[1-[(3-ethenylsulfinylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,3S)-3-[[5-[1-[(3-ethenylsulfinylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,3S)-3-[[5-[1-[(3-ethenylsulfinylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is C=CS(=O)c1cccc(Cn2ccc(C(=O)c3cncnc3N[C@H]3CC[C@@H](COS(N)(=O)=O)C3)n2)c1.
What is the InChIKey of [(1R,3S)-3-[[5-[1-[(3-ethenylsulfinylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The InChIKey is RZXAOYGGHCGZND-QEOZRVESSA-N. The full InChI is InChI=1S/C23H26N6O5S2/c1-2-35(31)19-5-3-4-16(11-19)13-29-9-8-21(28-29)22(30)20-12-25-15-26-23(20)27-18-7-6-17(10-18)14-34-36(24,32)33/h2-5,8-9,11-12,15,17-18H,1,6-7,10,13-14H2,(H2,24,32,33)(H,25,26,27)/t17-,18+,35?/m1/s1.
What are the key properties of [(1R,3S)-3-[[5-[1-[(3-ethenylsulfinylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
[(1R,3S)-3-[[5-[1-[(3-ethenylsulfinylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 530.63 g/mol, XLogP of 2.00, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[[5-[1-[(3-ethenylsulfinylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 144770222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).