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

C24H29BrN6O6S — CID 90468857

IUPAC[(1R,2S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-[(1R)-1-methoxyethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
SMILESCO[C@H](C)c1cc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)nn1Cc1cccc(Br)c1
InChIInChI=1S/C24H29BrN6O6S/c1-14(36-2)21-9-20(30-31(21)11-15-4-3-5-17(25)6-15)23(33)19-10-27-13-28-24(19)29-18-7-16(22(32)8-18)12-37-38(26,34)35/h3-6,9-10,13-14,16,18,22,32H,7-8,11-12H2,1-2H3,(H2,26,34,35)(H,27,28,29)/t14-,16-,18-,22+/m1/s1
InChIKeyJSUHULTVIFQOTG-BVEDMNCXSA-N
MW609.50 g/mol
LogP2.19
Rot. Bonds11

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

[(1R,2S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-[(1R)-1-methoxyethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 90468857) has the molecular formula C24H29BrN6O6S and a molecular weight of 609.50 g/mol. Its IUPAC name is [(1R,2S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-[(1R)-1-methoxyethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-[(1R)-1-methoxyethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
PubChem CID90468857
Molecular FormulaC24H29BrN6O6S
Molecular Weight609.50 g/mol
Exact Mass608.11
IUPAC Name[(1R,2S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-[(1R)-1-methoxyethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
SMILESCO[C@H](C)c1cc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)nn1Cc1cccc(Br)c1
InChIInChI=1S/C24H29BrN6O6S/c1-14(36-2)21-9-20(30-31(21)11-15-4-3-5-17(25)6-15)23(33)19-10-27-13-28-24(19)29-18-7-16(22(32)8-18)12-37-38(26,34)35/h3-6,9-10,13-14,16,18,22,32H,7-8,11-12H2,1-2H3,(H2,26,34,35)(H,27,28,29)/t14-,16-,18-,22+/m1/s1
InChIKeyJSUHULTVIFQOTG-BVEDMNCXSA-N
XLogP2.19
TPSA171.55 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.50
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [(1R,2S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-[(1R)-1-methoxyethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-[(1R)-1-methoxyethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-[(1R)-1-methoxyethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (CID 90468857) is [(1R,2S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-[(1R)-1-methoxyethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-[(1R)-1-methoxyethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-[(1R)-1-methoxyethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is CO[C@H](C)c1cc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)nn1Cc1cccc(Br)c1.
What is the InChIKey of [(1R,2S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-[(1R)-1-methoxyethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The InChIKey is JSUHULTVIFQOTG-BVEDMNCXSA-N. The full InChI is InChI=1S/C24H29BrN6O6S/c1-14(36-2)21-9-20(30-31(21)11-15-4-3-5-17(25)6-15)23(33)19-10-27-13-28-24(19)29-18-7-16(22(32)8-18)12-37-38(26,34)35/h3-6,9-10,13-14,16,18,22,32H,7-8,11-12H2,1-2H3,(H2,26,34,35)(H,27,28,29)/t14-,16-,18-,22+/m1/s1.
What are the key properties of [(1R,2S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-[(1R)-1-methoxyethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
[(1R,2S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-[(1R)-1-methoxyethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 609.50 g/mol, XLogP of 2.19, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-[(1R)-1-methoxyethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 90468857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).