3-[4-[4-[[8-[[(1S,2S)-1-amino-2-methyl-3-methylsulfonylpropyl]-methylamino]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-chloropyrazol-1-yl]propanenitrile

C28H34ClN9O2S — CID 174250975

IUPAC3-[4-[4-[[8-[[(1S,2S)-1-amino-2-methyl-3-methylsulfonylpropyl]-methylamino]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-chloropyrazol-1-yl]propanenitrile
SMILESCC(C)c1ccc(N(C)[C@H](N)[C@H](C)CS(C)(=O)=O)c2cnc(Nc3ccnc(-c4cn(CCC#N)nc4Cl)n3)cc12
InChIInChI=1S/C28H34ClN9O2S/c1-17(2)19-7-8-23(37(4)27(31)18(3)16-41(5,39)40)21-14-33-25(13-20(19)21)34-24-9-11-32-28(35-24)22-15-38(12-6-10-30)36-26(22)29/h7-9,11,13-15,17-18,27H,6,12,16,31H2,1-5H3,(H,32,33,34,35)/t18-,27+/m1/s1
InChIKeyCAECRHPLWDGONM-CLYVBNDRSA-N
MW596.16 g/mol
LogP4.72
Rot. Bonds11

About 3-[4-[4-[[8-[[(1S,2S)-1-amino-2-methyl-3-methylsulfonylpropyl]-methylamino]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-chloropyrazol-1-yl]propanenitrile

3-[4-[4-[[8-[[(1S,2S)-1-amino-2-methyl-3-methylsulfonylpropyl]-methylamino]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-chloropyrazol-1-yl]propanenitrile (PubChem CID 174250975) has the molecular formula C28H34ClN9O2S and a molecular weight of 596.16 g/mol. Its IUPAC name is 3-[4-[4-[[8-[[(1S,2S)-1-amino-2-methyl-3-methylsulfonylpropyl]-methylamino]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-chloropyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[4-[[8-[[(1S,2S)-1-amino-2-methyl-3-methylsulfonylpropyl]-methylamino]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-chloropyrazol-1-yl]propanenitrile
PubChem CID174250975
Molecular FormulaC28H34ClN9O2S
Molecular Weight596.16 g/mol
Exact Mass595.22
IUPAC Name3-[4-[4-[[8-[[(1S,2S)-1-amino-2-methyl-3-methylsulfonylpropyl]-methylamino]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-chloropyrazol-1-yl]propanenitrile
SMILESCC(C)c1ccc(N(C)[C@H](N)[C@H](C)CS(C)(=O)=O)c2cnc(Nc3ccnc(-c4cn(CCC#N)nc4Cl)n3)cc12
InChIInChI=1S/C28H34ClN9O2S/c1-17(2)19-7-8-23(37(4)27(31)18(3)16-41(5,39)40)21-14-33-25(13-20(19)21)34-24-9-11-32-28(35-24)22-15-38(12-6-10-30)36-26(22)29/h7-9,11,13-15,17-18,27H,6,12,16,31H2,1-5H3,(H,32,33,34,35)/t18-,27+/m1/s1
InChIKeyCAECRHPLWDGONM-CLYVBNDRSA-N
XLogP4.72
TPSA155.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.16
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[4-[4-[[8-[[(1S,2S)-1-amino-2-methyl-3-methylsulfonylpropyl]-methylamino]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-chloropyrazol-1-yl]propanenitrile 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 3-[4-[4-[[8-[[(1S,2S)-1-amino-2-methyl-3-methylsulfonylpropyl]-methylamino]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-chloropyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-[4-[[8-[[(1S,2S)-1-amino-2-methyl-3-methylsulfonylpropyl]-methylamino]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-chloropyrazol-1-yl]propanenitrile (CID 174250975) is 3-[4-[4-[[8-[[(1S,2S)-1-amino-2-methyl-3-methylsulfonylpropyl]-methylamino]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-chloropyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[4-[[8-[[(1S,2S)-1-amino-2-methyl-3-methylsulfonylpropyl]-methylamino]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-chloropyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[4-[[8-[[(1S,2S)-1-amino-2-methyl-3-methylsulfonylpropyl]-methylamino]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-chloropyrazol-1-yl]propanenitrile is CC(C)c1ccc(N(C)[C@H](N)[C@H](C)CS(C)(=O)=O)c2cnc(Nc3ccnc(-c4cn(CCC#N)nc4Cl)n3)cc12.
What is the InChIKey of 3-[4-[4-[[8-[[(1S,2S)-1-amino-2-methyl-3-methylsulfonylpropyl]-methylamino]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-chloropyrazol-1-yl]propanenitrile?
The InChIKey is CAECRHPLWDGONM-CLYVBNDRSA-N. The full InChI is InChI=1S/C28H34ClN9O2S/c1-17(2)19-7-8-23(37(4)27(31)18(3)16-41(5,39)40)21-14-33-25(13-20(19)21)34-24-9-11-32-28(35-24)22-15-38(12-6-10-30)36-26(22)29/h7-9,11,13-15,17-18,27H,6,12,16,31H2,1-5H3,(H,32,33,34,35)/t18-,27+/m1/s1.
What are the key properties of 3-[4-[4-[[8-[[(1S,2S)-1-amino-2-methyl-3-methylsulfonylpropyl]-methylamino]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-chloropyrazol-1-yl]propanenitrile?
3-[4-[4-[[8-[[(1S,2S)-1-amino-2-methyl-3-methylsulfonylpropyl]-methylamino]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-chloropyrazol-1-yl]propanenitrile has a molecular weight of 596.16 g/mol, XLogP of 4.72, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[8-[[(1S,2S)-1-amino-2-methyl-3-methylsulfonylpropyl]-methylamino]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-chloropyrazol-1-yl]propanenitrile is sourced from PubChem (CID 174250975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).