(4R)-1-methyl-4-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrrolidin-2-one

C27H34N6O3S — CID 167440705

IUPAC(4R)-1-methyl-4-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrrolidin-2-one
SMILESCC(C)c1ccc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc([C@@H]4CC(=O)N(C)C4)n3)cc12
InChIInChI=1S/C27H34N6O3S/c1-16(2)20-6-7-23(33-14-19(17(33)3)15-37(5,35)36)22-12-29-25(11-21(20)22)30-24-8-9-28-27(31-24)18-10-26(34)32(4)13-18/h6-9,11-12,16-19H,10,13-15H2,1-5H3,(H,28,29,30,31)/t17-,18-,19-/m1/s1
InChIKeyGCLZYMILDPQXMF-GUDVDZBRSA-N
MW522.68 g/mol
LogP3.71
Rot. Bonds7

About (4R)-1-methyl-4-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrrolidin-2-one

(4R)-1-methyl-4-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrrolidin-2-one (PubChem CID 167440705) has the molecular formula C27H34N6O3S and a molecular weight of 522.68 g/mol. Its IUPAC name is (4R)-1-methyl-4-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-1-methyl-4-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrrolidin-2-one
PubChem CID167440705
Molecular FormulaC27H34N6O3S
Molecular Weight522.68 g/mol
Exact Mass522.24
IUPAC Name(4R)-1-methyl-4-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrrolidin-2-one
SMILESCC(C)c1ccc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc([C@@H]4CC(=O)N(C)C4)n3)cc12
InChIInChI=1S/C27H34N6O3S/c1-16(2)20-6-7-23(33-14-19(17(33)3)15-37(5,35)36)22-12-29-25(11-21(20)22)30-24-8-9-28-27(31-24)18-10-26(34)32(4)13-18/h6-9,11-12,16-19H,10,13-15H2,1-5H3,(H,28,29,30,31)/t17-,18-,19-/m1/s1
InChIKeyGCLZYMILDPQXMF-GUDVDZBRSA-N
XLogP3.71
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.68
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4R)-1-methyl-4-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-methyl-4-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrrolidin-2-one?
The IUPAC name of (4R)-1-methyl-4-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrrolidin-2-one (CID 167440705) is (4R)-1-methyl-4-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-1-methyl-4-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrrolidin-2-one?
The canonical SMILES for (4R)-1-methyl-4-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrrolidin-2-one is CC(C)c1ccc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc([C@@H]4CC(=O)N(C)C4)n3)cc12.
What is the InChIKey of (4R)-1-methyl-4-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrrolidin-2-one?
The InChIKey is GCLZYMILDPQXMF-GUDVDZBRSA-N. The full InChI is InChI=1S/C27H34N6O3S/c1-16(2)20-6-7-23(33-14-19(17(33)3)15-37(5,35)36)22-12-29-25(11-21(20)22)30-24-8-9-28-27(31-24)18-10-26(34)32(4)13-18/h6-9,11-12,16-19H,10,13-15H2,1-5H3,(H,28,29,30,31)/t17-,18-,19-/m1/s1.
What are the key properties of (4R)-1-methyl-4-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrrolidin-2-one?
(4R)-1-methyl-4-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrrolidin-2-one has a molecular weight of 522.68 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-methyl-4-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 167440705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).