[(1R,2S,4R)-4-[[5-[1-[(3-tert-butylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate

C25H32N6O5S — CID 90468779

IUPAC[(1R,2S,4R)-4-[[5-[1-[(3-tert-butylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
SMILESCC(C)(C)c1cccc(Cn2ccc(C(=O)c3cncnc3N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)C3)n2)c1
InChIInChI=1S/C25H32N6O5S/c1-25(2,3)18-6-4-5-16(9-18)13-31-8-7-21(30-31)23(33)20-12-27-15-28-24(20)29-19-10-17(22(32)11-19)14-36-37(26,34)35/h4-9,12,15,17,19,22,32H,10-11,13-14H2,1-3H3,(H2,26,34,35)(H,27,28,29)/t17-,19-,22+/m1/s1
InChIKeyYSMMWDFYYNBYFR-JUXOCIIHSA-N
MW528.64 g/mol
LogP2.02
Rot. Bonds9

About [(1R,2S,4R)-4-[[5-[1-[(3-tert-butylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate

[(1R,2S,4R)-4-[[5-[1-[(3-tert-butylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 90468779) has the molecular formula C25H32N6O5S and a molecular weight of 528.64 g/mol. Its IUPAC name is [(1R,2S,4R)-4-[[5-[1-[(3-tert-butylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2S,4R)-4-[[5-[1-[(3-tert-butylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
PubChem CID90468779
Molecular FormulaC25H32N6O5S
Molecular Weight528.64 g/mol
Exact Mass528.22
IUPAC Name[(1R,2S,4R)-4-[[5-[1-[(3-tert-butylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
SMILESCC(C)(C)c1cccc(Cn2ccc(C(=O)c3cncnc3N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)C3)n2)c1
InChIInChI=1S/C25H32N6O5S/c1-25(2,3)18-6-4-5-16(9-18)13-31-8-7-21(30-31)23(33)20-12-27-15-28-24(20)29-19-10-17(22(32)11-19)14-36-37(26,34)35/h4-9,12,15,17,19,22,32H,10-11,13-14H2,1-3H3,(H2,26,34,35)(H,27,28,29)/t17-,19-,22+/m1/s1
InChIKeyYSMMWDFYYNBYFR-JUXOCIIHSA-N
XLogP2.02
TPSA162.32 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.64
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-4-[[5-[1-[(3-tert-butylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2S,4R)-4-[[5-[1-[(3-tert-butylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (CID 90468779) is [(1R,2S,4R)-4-[[5-[1-[(3-tert-butylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2S,4R)-4-[[5-[1-[(3-tert-butylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2S,4R)-4-[[5-[1-[(3-tert-butylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is CC(C)(C)c1cccc(Cn2ccc(C(=O)c3cncnc3N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)C3)n2)c1.
What is the InChIKey of [(1R,2S,4R)-4-[[5-[1-[(3-tert-butylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The InChIKey is YSMMWDFYYNBYFR-JUXOCIIHSA-N. The full InChI is InChI=1S/C25H32N6O5S/c1-25(2,3)18-6-4-5-16(9-18)13-31-8-7-21(30-31)23(33)20-12-27-15-28-24(20)29-19-10-17(22(32)11-19)14-36-37(26,34)35/h4-9,12,15,17,19,22,32H,10-11,13-14H2,1-3H3,(H2,26,34,35)(H,27,28,29)/t17-,19-,22+/m1/s1.
What are the key properties of [(1R,2S,4R)-4-[[5-[1-[(3-tert-butylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
[(1R,2S,4R)-4-[[5-[1-[(3-tert-butylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 528.64 g/mol, XLogP of 2.02, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-4-[[5-[1-[(3-tert-butylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 90468779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).