N-[2-[3-chloro-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine

C31H39ClN8O2S — CID 169186578

IUPACN-[2-[3-chloro-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine
SMILESCC(C)c1ccc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(-c4cn(C[C@@H]5CCCN5C)nc4Cl)n3)cc12
InChIInChI=1S/C31H39ClN8O2S/c1-19(2)23-8-9-27(40-15-21(20(40)3)18-43(5,41)42)25-14-34-29(13-24(23)25)35-28-10-11-33-31(36-28)26-17-39(37-30(26)32)16-22-7-6-12-38(22)4/h8-11,13-14,17,19-22H,6-7,12,15-16,18H2,1-5H3,(H,33,34,35,36)/t20-,21-,22+/m1/s1
InChIKeyYZANPBNQBHJCPU-VSKRKVRLSA-N
MW623.23 g/mol
LogP5.37
Rot. Bonds9

About N-[2-[3-chloro-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine

N-[2-[3-chloro-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine (PubChem CID 169186578) has the molecular formula C31H39ClN8O2S and a molecular weight of 623.23 g/mol. Its IUPAC name is N-[2-[3-chloro-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine.

Molecular Properties

Compound NameN-[2-[3-chloro-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine
PubChem CID169186578
Molecular FormulaC31H39ClN8O2S
Molecular Weight623.23 g/mol
Exact Mass622.26
IUPAC NameN-[2-[3-chloro-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine
SMILESCC(C)c1ccc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(-c4cn(C[C@@H]5CCCN5C)nc4Cl)n3)cc12
InChIInChI=1S/C31H39ClN8O2S/c1-19(2)23-8-9-27(40-15-21(20(40)3)18-43(5,41)42)25-14-34-29(13-24(23)25)35-28-10-11-33-31(36-28)26-17-39(37-30(26)32)16-22-7-6-12-38(22)4/h8-11,13-14,17,19-22H,6-7,12,15-16,18H2,1-5H3,(H,33,34,35,36)/t20-,21-,22+/m1/s1
InChIKeyYZANPBNQBHJCPU-VSKRKVRLSA-N
XLogP5.37
TPSA109.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.23
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[2-[3-chloro-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-chloro-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine?
The IUPAC name of N-[2-[3-chloro-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine (CID 169186578) is N-[2-[3-chloro-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine.
What is the SMILES notation for N-[2-[3-chloro-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine?
The canonical SMILES for N-[2-[3-chloro-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine is CC(C)c1ccc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(-c4cn(C[C@@H]5CCCN5C)nc4Cl)n3)cc12.
What is the InChIKey of N-[2-[3-chloro-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine?
The InChIKey is YZANPBNQBHJCPU-VSKRKVRLSA-N. The full InChI is InChI=1S/C31H39ClN8O2S/c1-19(2)23-8-9-27(40-15-21(20(40)3)18-43(5,41)42)25-14-34-29(13-24(23)25)35-28-10-11-33-31(36-28)26-17-39(37-30(26)32)16-22-7-6-12-38(22)4/h8-11,13-14,17,19-22H,6-7,12,15-16,18H2,1-5H3,(H,33,34,35,36)/t20-,21-,22+/m1/s1.
What are the key properties of N-[2-[3-chloro-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine?
N-[2-[3-chloro-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine has a molecular weight of 623.23 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-chloro-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyrazol-4-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine is sourced from PubChem (CID 169186578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).