[(1R,2S,4R)-2-hydroxy-4-[[5-[hydroxy-[5-methyl-4-[2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophen-2-yl]methyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

C23H26F3N5O6S3 — CID 130296405

IUPAC[(1R,2S,4R)-2-hydroxy-4-[[5-[hydroxy-[5-methyl-4-[2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophen-2-yl]methyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESCc1sc(C(O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1C1OCCc2sc(C(F)(F)F)nc21
InChIInChI=1S/C23H26F3N5O6S3/c1-10-13(20-18-16(2-3-36-20)39-22(31-18)23(24,25)26)6-17(38-10)19(33)14-7-28-9-29-21(14)30-12-4-11(15(32)5-12)8-37-40(27,34)35/h6-7,9,11-12,15,19-20,32-33H,2-5,8H2,1H3,(H2,27,34,35)(H,28,29,30)/t11-,12-,15+,19?,20?/m1/s1
InChIKeyNZXNBGDECRVJHE-ZAQZVVDJSA-N
MW621.68 g/mol
LogP2.84
Rot. Bonds8

About [(1R,2S,4R)-2-hydroxy-4-[[5-[hydroxy-[5-methyl-4-[2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophen-2-yl]methyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

[(1R,2S,4R)-2-hydroxy-4-[[5-[hydroxy-[5-methyl-4-[2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophen-2-yl]methyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 130296405) has the molecular formula C23H26F3N5O6S3 and a molecular weight of 621.68 g/mol. Its IUPAC name is [(1R,2S,4R)-2-hydroxy-4-[[5-[hydroxy-[5-methyl-4-[2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophen-2-yl]methyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2S,4R)-2-hydroxy-4-[[5-[hydroxy-[5-methyl-4-[2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophen-2-yl]methyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
PubChem CID130296405
Molecular FormulaC23H26F3N5O6S3
Molecular Weight621.68 g/mol
Exact Mass621.10
IUPAC Name[(1R,2S,4R)-2-hydroxy-4-[[5-[hydroxy-[5-methyl-4-[2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophen-2-yl]methyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESCc1sc(C(O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1C1OCCc2sc(C(F)(F)F)nc21
InChIInChI=1S/C23H26F3N5O6S3/c1-10-13(20-18-16(2-3-36-20)39-22(31-18)23(24,25)26)6-17(38-10)19(33)14-7-28-9-29-21(14)30-12-4-11(15(32)5-12)8-37-40(27,34)35/h6-7,9,11-12,15,19-20,32-33H,2-5,8H2,1H3,(H2,27,34,35)(H,28,29,30)/t11-,12-,15+,19?,20?/m1/s1
InChIKeyNZXNBGDECRVJHE-ZAQZVVDJSA-N
XLogP2.84
TPSA169.78 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.68
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze [(1R,2S,4R)-2-hydroxy-4-[[5-[hydroxy-[5-methyl-4-[2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophen-2-yl]methyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate with MolForge

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Related Compounds

[(1R,3S)-3-[[5-[5-methyl-4-[2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 144991670
[(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(4R)-2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methylsulfamic acid
CID 175162507
[(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(1S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 118647734
[(1S,2S,4S)-4-amino-2-methylcyclopentyl]methanol;4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbaldehyde;[(1R,2S,4R)-4-[[5-[4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;[4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone;[4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;4-chloro-5-iodopyrimidine
CID 160621410
[(1R,2S,4R)-2-hydroxy-4-[[5-[hydroxy-[1-[[3-(2-hydroxypropan-2-yl)phenyl]methyl]pyrazol-3-yl]methyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 130179333
[(1R,2S,4R)-4-[[5-[4-[(1S)-7-chloro-4,4-difluoro-1,3-dihydroisochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118647918
[(1R,2S,4R)-4-[[5-[5-chloro-4-(6,8-dihydro-5H-pyrano[3,4-b]pyridin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118654065
[(1R,2S,4R)-4-[[5-[5-chloro-4-[(1S)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628955
[(1R,2S,4R)-4-[[5-[5-chloro-4-(7-chloro-3,4-dihydro-1H-isochromen-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628745
[(1R,2S,4R)-4-[[5-[4-[(1S)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628824
[(1R,2S,4R)-4-[[5-[4-[(1R)-7-bromo-1,2,3,4-tetrahydroisoquinolin-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118647825
[(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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-2-hydroxy-4-[[5-[hydroxy-[5-methyl-4-[2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophen-2-yl]methyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2S,4R)-2-hydroxy-4-[[5-[hydroxy-[5-methyl-4-[2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophen-2-yl]methyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (CID 130296405) is [(1R,2S,4R)-2-hydroxy-4-[[5-[hydroxy-[5-methyl-4-[2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophen-2-yl]methyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2S,4R)-2-hydroxy-4-[[5-[hydroxy-[5-methyl-4-[2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophen-2-yl]methyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2S,4R)-2-hydroxy-4-[[5-[hydroxy-[5-methyl-4-[2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophen-2-yl]methyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is Cc1sc(C(O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1C1OCCc2sc(C(F)(F)F)nc21.
What is the InChIKey of [(1R,2S,4R)-2-hydroxy-4-[[5-[hydroxy-[5-methyl-4-[2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophen-2-yl]methyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The InChIKey is NZXNBGDECRVJHE-ZAQZVVDJSA-N. The full InChI is InChI=1S/C23H26F3N5O6S3/c1-10-13(20-18-16(2-3-36-20)39-22(31-18)23(24,25)26)6-17(38-10)19(33)14-7-28-9-29-21(14)30-12-4-11(15(32)5-12)8-37-40(27,34)35/h6-7,9,11-12,15,19-20,32-33H,2-5,8H2,1H3,(H2,27,34,35)(H,28,29,30)/t11-,12-,15+,19?,20?/m1/s1.
What are the key properties of [(1R,2S,4R)-2-hydroxy-4-[[5-[hydroxy-[5-methyl-4-[2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophen-2-yl]methyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
[(1R,2S,4R)-2-hydroxy-4-[[5-[hydroxy-[5-methyl-4-[2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophen-2-yl]methyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 621.68 g/mol, XLogP of 2.84, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-2-hydroxy-4-[[5-[hydroxy-[5-methyl-4-[2-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazol-4-yl]thiophen-2-yl]methyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 130296405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).