[(1R,2S,4R)-4-[[5-[4-(7-chloroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate

C25H24ClN5O5S2 — CID 172728784

IUPAC[(1R,2S,4R)-4-[[5-[4-(7-chloroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
SMILESCNS(=O)(=O)O[C@@H]1C[C@H](Nc2ncncc2C(=O)c2cc(-c3nccc4ccc(Cl)cc34)c(C)s2)C[C@@H]1O
InChIInChI=1S/C25H24ClN5O5S2/c1-13-17(23-18-7-15(26)4-3-14(18)5-6-29-23)10-22(37-13)24(33)19-11-28-12-30-25(19)31-16-8-20(32)21(9-16)36-38(34,35)27-2/h3-7,10-12,16,20-21,27,32H,8-9H2,1-2H3,(H,28,30,31)/t16-,20+,21-/m1/s1
InChIKeyHMXIMWLPJMZWKF-TYCQWZJGSA-N
MW574.08 g/mol
LogP3.73
Rot. Bonds8

About [(1R,2S,4R)-4-[[5-[4-(7-chloroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate

[(1R,2S,4R)-4-[[5-[4-(7-chloroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate (PubChem CID 172728784) has the molecular formula C25H24ClN5O5S2 and a molecular weight of 574.08 g/mol. Its IUPAC name is [(1R,2S,4R)-4-[[5-[4-(7-chloroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate.

Molecular Properties

Compound Name[(1R,2S,4R)-4-[[5-[4-(7-chloroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
PubChem CID172728784
Molecular FormulaC25H24ClN5O5S2
Molecular Weight574.08 g/mol
Exact Mass573.09
IUPAC Name[(1R,2S,4R)-4-[[5-[4-(7-chloroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
SMILESCNS(=O)(=O)O[C@@H]1C[C@H](Nc2ncncc2C(=O)c2cc(-c3nccc4ccc(Cl)cc34)c(C)s2)C[C@@H]1O
InChIInChI=1S/C25H24ClN5O5S2/c1-13-17(23-18-7-15(26)4-3-14(18)5-6-29-23)10-22(37-13)24(33)19-11-28-12-30-25(19)31-16-8-20(32)21(9-16)36-38(34,35)27-2/h3-7,10-12,16,20-21,27,32H,8-9H2,1-2H3,(H,28,30,31)/t16-,20+,21-/m1/s1
InChIKeyHMXIMWLPJMZWKF-TYCQWZJGSA-N
XLogP3.73
TPSA143.40 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.08
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(1R,2S,4R)-4-[[5-[4-(7-chloroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate with MolForge

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Related Compounds

[(1R)-3-[[5-[4-(7-chloroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354445
[(1R,2S,4R)-4-[[5-[5-chloro-4-[(S)-(3-chlorophenyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 172809229
[(1R,2S,4R)-4-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 151898676
[(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(2S)-2-phenyloxolan-2-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate
CID 150216433
[(1R,2S,4R)-4-[[5-[1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 150053249
[(1R,2S,4R)-4-[[5-[4-[(1S)-5-chloro-2-methyl-1,3-dihydroisoindol-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 151769579
[(1R,2S,4R)-4-[[5-[5-chloro-4-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 151496735
[(1R,2S,4R)-4-[[5-[5-chloro-4-[(1S)-6,7-difluoro-3,4-dihydro-1H-isochromen-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 152588188
[(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate
CID 150675785
[(1R,2S,4R)-4-[[5-[4-[(R)-(3-chlorophenyl)-(dimethylamino)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 151386372
[(1R,2S,4R)-4-[[5-[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 151948773
[(1R,2S,4R)-4-[[5-[5-chloro-4-[(1S)-7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 151190998

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-4-[[5-[4-(7-chloroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate?
The IUPAC name of [(1R,2S,4R)-4-[[5-[4-(7-chloroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate (CID 172728784) is [(1R,2S,4R)-4-[[5-[4-(7-chloroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate.
What is the SMILES notation for [(1R,2S,4R)-4-[[5-[4-(7-chloroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate?
The canonical SMILES for [(1R,2S,4R)-4-[[5-[4-(7-chloroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate is CNS(=O)(=O)O[C@@H]1C[C@H](Nc2ncncc2C(=O)c2cc(-c3nccc4ccc(Cl)cc34)c(C)s2)C[C@@H]1O.
What is the InChIKey of [(1R,2S,4R)-4-[[5-[4-(7-chloroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate?
The InChIKey is HMXIMWLPJMZWKF-TYCQWZJGSA-N. The full InChI is InChI=1S/C25H24ClN5O5S2/c1-13-17(23-18-7-15(26)4-3-14(18)5-6-29-23)10-22(37-13)24(33)19-11-28-12-30-25(19)31-16-8-20(32)21(9-16)36-38(34,35)27-2/h3-7,10-12,16,20-21,27,32H,8-9H2,1-2H3,(H,28,30,31)/t16-,20+,21-/m1/s1.
What are the key properties of [(1R,2S,4R)-4-[[5-[4-(7-chloroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate?
[(1R,2S,4R)-4-[[5-[4-(7-chloroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate has a molecular weight of 574.08 g/mol, XLogP of 3.73, 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-[4-(7-chloroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate is sourced from PubChem (CID 172728784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).