[(1R,2S,4R)-4-[[5-[5-chloro-4-[(1S)-2-methyl-1,3-dihydroisoindol-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate

C24H26ClN5O5S2 — CID 118628925

IUPAC[(1R,2S,4R)-4-[[5-[5-chloro-4-[(1S)-2-methyl-1,3-dihydroisoindol-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
SMILESCN1Cc2ccccc2[C@H]1c1cc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)sc1Cl
InChIInChI=1S/C24H26ClN5O5S2/c1-30-10-13-4-2-3-5-16(13)21(30)17-8-20(36-23(17)25)22(32)18-9-27-12-28-24(18)29-15-6-14(19(31)7-15)11-35-37(26,33)34/h2-5,8-9,12,14-15,19,21,31H,6-7,10-11H2,1H3,(H2,26,33,34)(H,27,28,29)/t14-,15-,19+,21+/m1/s1
InChIKeyHMOLIZWBLWDIKW-PIPIOBNBSA-N
MW564.09 g/mol
LogP2.73
Rot. Bonds8

About [(1R,2S,4R)-4-[[5-[5-chloro-4-[(1S)-2-methyl-1,3-dihydroisoindol-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate

[(1R,2S,4R)-4-[[5-[5-chloro-4-[(1S)-2-methyl-1,3-dihydroisoindol-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 118628925) has the molecular formula C24H26ClN5O5S2 and a molecular weight of 564.09 g/mol. Its IUPAC name is [(1R,2S,4R)-4-[[5-[5-chloro-4-[(1S)-2-methyl-1,3-dihydroisoindol-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2S,4R)-4-[[5-[5-chloro-4-[(1S)-2-methyl-1,3-dihydroisoindol-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
PubChem CID118628925
Molecular FormulaC24H26ClN5O5S2
Molecular Weight564.09 g/mol
Exact Mass563.11
IUPAC Name[(1R,2S,4R)-4-[[5-[5-chloro-4-[(1S)-2-methyl-1,3-dihydroisoindol-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
SMILESCN1Cc2ccccc2[C@H]1c1cc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)sc1Cl
InChIInChI=1S/C24H26ClN5O5S2/c1-30-10-13-4-2-3-5-16(13)21(30)17-8-20(36-23(17)25)22(32)18-9-27-12-28-24(18)29-15-6-14(19(31)7-15)11-35-37(26,33)34/h2-5,8-9,12,14-15,19,21,31H,6-7,10-11H2,1H3,(H2,26,33,34)(H,27,28,29)/t14-,15-,19+,21+/m1/s1
InChIKeyHMOLIZWBLWDIKW-PIPIOBNBSA-N
XLogP2.73
TPSA147.74 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.09
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(1R,2S,4R)-4-[[5-[5-chloro-4-[(1S)-2-methyl-1,3-dihydroisoindol-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-4-[[5-[5-chloro-4-[(1S)-2-methyl-1,3-dihydroisoindol-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2S,4R)-4-[[5-[5-chloro-4-[(1S)-2-methyl-1,3-dihydroisoindol-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (CID 118628925) is [(1R,2S,4R)-4-[[5-[5-chloro-4-[(1S)-2-methyl-1,3-dihydroisoindol-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2S,4R)-4-[[5-[5-chloro-4-[(1S)-2-methyl-1,3-dihydroisoindol-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2S,4R)-4-[[5-[5-chloro-4-[(1S)-2-methyl-1,3-dihydroisoindol-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is CN1Cc2ccccc2[C@H]1c1cc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)sc1Cl.
What is the InChIKey of [(1R,2S,4R)-4-[[5-[5-chloro-4-[(1S)-2-methyl-1,3-dihydroisoindol-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The InChIKey is HMOLIZWBLWDIKW-PIPIOBNBSA-N. The full InChI is InChI=1S/C24H26ClN5O5S2/c1-30-10-13-4-2-3-5-16(13)21(30)17-8-20(36-23(17)25)22(32)18-9-27-12-28-24(18)29-15-6-14(19(31)7-15)11-35-37(26,33)34/h2-5,8-9,12,14-15,19,21,31H,6-7,10-11H2,1H3,(H2,26,33,34)(H,27,28,29)/t14-,15-,19+,21+/m1/s1.
What are the key properties of [(1R,2S,4R)-4-[[5-[5-chloro-4-[(1S)-2-methyl-1,3-dihydroisoindol-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
[(1R,2S,4R)-4-[[5-[5-chloro-4-[(1S)-2-methyl-1,3-dihydroisoindol-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 564.09 g/mol, XLogP of 2.73, 8 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-[5-chloro-4-[(1S)-2-methyl-1,3-dihydroisoindol-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 118628925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).