[(1R)-3-[[5-[4-(7-chloroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

C25H24ClN5O4S2 — CID 139354445

IUPAC[(1R)-3-[[5-[4-(7-chloroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESCc1sc(C(=O)c2cncnc2NC2CC[C@@H](COS(N)(=O)=O)C2)cc1-c1nccc2ccc(Cl)cc12
InChIInChI=1S/C25H24ClN5O4S2/c1-14-19(23-20-9-17(26)4-3-16(20)6-7-29-23)10-22(36-14)24(32)21-11-28-13-30-25(21)31-18-5-2-15(8-18)12-35-37(27,33)34/h3-4,6-7,9-11,13,15,18H,2,5,8,12H2,1H3,(H2,27,33,34)(H,28,30,31)/t15-,18?/m1/s1
InChIKeyMUGZIEHHUQUUPF-NNJIEVJOSA-N
MW558.09 g/mol
LogP4.75
Rot. Bonds8

About [(1R)-3-[[5-[4-(7-chloroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

[(1R)-3-[[5-[4-(7-chloroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 139354445) has the molecular formula C25H24ClN5O4S2 and a molecular weight of 558.09 g/mol. Its IUPAC name is [(1R)-3-[[5-[4-(7-chloroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R)-3-[[5-[4-(7-chloroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
PubChem CID139354445
Molecular FormulaC25H24ClN5O4S2
Molecular Weight558.09 g/mol
Exact Mass557.10
IUPAC Name[(1R)-3-[[5-[4-(7-chloroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESCc1sc(C(=O)c2cncnc2NC2CC[C@@H](COS(N)(=O)=O)C2)cc1-c1nccc2ccc(Cl)cc12
InChIInChI=1S/C25H24ClN5O4S2/c1-14-19(23-20-9-17(26)4-3-16(20)6-7-29-23)10-22(36-14)24(32)21-11-28-13-30-25(21)31-18-5-2-15(8-18)12-35-37(27,33)34/h3-4,6-7,9-11,13,15,18H,2,5,8,12H2,1H3,(H2,27,33,34)(H,28,30,31)/t15-,18?/m1/s1
InChIKeyMUGZIEHHUQUUPF-NNJIEVJOSA-N
XLogP4.75
TPSA137.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.09
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(1R)-3-[[5-[4-(7-chloroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]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)-3-[[5-[4-(7-chloroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The IUPAC name of [(1R)-3-[[5-[4-(7-chloroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (CID 139354445) is [(1R)-3-[[5-[4-(7-chloroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R)-3-[[5-[4-(7-chloroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R)-3-[[5-[4-(7-chloroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is Cc1sc(C(=O)c2cncnc2NC2CC[C@@H](COS(N)(=O)=O)C2)cc1-c1nccc2ccc(Cl)cc12.
What is the InChIKey of [(1R)-3-[[5-[4-(7-chloroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The InChIKey is MUGZIEHHUQUUPF-NNJIEVJOSA-N. The full InChI is InChI=1S/C25H24ClN5O4S2/c1-14-19(23-20-9-17(26)4-3-16(20)6-7-29-23)10-22(36-14)24(32)21-11-28-13-30-25(21)31-18-5-2-15(8-18)12-35-37(27,33)34/h3-4,6-7,9-11,13,15,18H,2,5,8,12H2,1H3,(H2,27,33,34)(H,28,30,31)/t15-,18?/m1/s1.
What are the key properties of [(1R)-3-[[5-[4-(7-chloroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
[(1R)-3-[[5-[4-(7-chloroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 558.09 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-[[5-[4-(7-chloroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 139354445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).