(3R)-6-[[4-[3-(cyclohexylamino)phenyl]pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one

C29H36N6O — CID 162660775

IUPAC(3R)-6-[[4-[3-(cyclohexylamino)phenyl]pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one
SMILESCC(C)N1c2cc(Nc3nccc(-c4cccc(NC5CCCCC5)c4)n3)ccc2N(C)C(=O)[C@H]1C
InChIInChI=1S/C29H36N6O/c1-19(2)35-20(3)28(36)34(4)26-14-13-24(18-27(26)35)32-29-30-16-15-25(33-29)21-9-8-12-23(17-21)31-22-10-6-5-7-11-22/h8-9,12-20,22,31H,5-7,10-11H2,1-4H3,(H,30,32,33)/t20-/m1/s1
InChIKeyKLJNFKCOFFSCIZ-HXUWFJFHSA-N
MW484.65 g/mol
LogP6.21
Rot. Bonds6

About (3R)-6-[[4-[3-(cyclohexylamino)phenyl]pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one

(3R)-6-[[4-[3-(cyclohexylamino)phenyl]pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one (PubChem CID 162660775) has the molecular formula C29H36N6O and a molecular weight of 484.65 g/mol. Its IUPAC name is (3R)-6-[[4-[3-(cyclohexylamino)phenyl]pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one.

Molecular Properties

Compound Name(3R)-6-[[4-[3-(cyclohexylamino)phenyl]pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one
PubChem CID162660775
Molecular FormulaC29H36N6O
Molecular Weight484.65 g/mol
Exact Mass484.30
IUPAC Name(3R)-6-[[4-[3-(cyclohexylamino)phenyl]pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one
SMILESCC(C)N1c2cc(Nc3nccc(-c4cccc(NC5CCCCC5)c4)n3)ccc2N(C)C(=O)[C@H]1C
InChIInChI=1S/C29H36N6O/c1-19(2)35-20(3)28(36)34(4)26-14-13-24(18-27(26)35)32-29-30-16-15-25(33-29)21-9-8-12-23(17-21)31-22-10-6-5-7-11-22/h8-9,12-20,22,31H,5-7,10-11H2,1-4H3,(H,30,32,33)/t20-/m1/s1
InChIKeyKLJNFKCOFFSCIZ-HXUWFJFHSA-N
XLogP6.21
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.65
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-[[4-[3-(cyclohexylamino)phenyl]pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one?
The IUPAC name of (3R)-6-[[4-[3-(cyclohexylamino)phenyl]pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one (CID 162660775) is (3R)-6-[[4-[3-(cyclohexylamino)phenyl]pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one.
What is the SMILES notation for (3R)-6-[[4-[3-(cyclohexylamino)phenyl]pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one?
The canonical SMILES for (3R)-6-[[4-[3-(cyclohexylamino)phenyl]pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one is CC(C)N1c2cc(Nc3nccc(-c4cccc(NC5CCCCC5)c4)n3)ccc2N(C)C(=O)[C@H]1C.
What is the InChIKey of (3R)-6-[[4-[3-(cyclohexylamino)phenyl]pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one?
The InChIKey is KLJNFKCOFFSCIZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H36N6O/c1-19(2)35-20(3)28(36)34(4)26-14-13-24(18-27(26)35)32-29-30-16-15-25(33-29)21-9-8-12-23(17-21)31-22-10-6-5-7-11-22/h8-9,12-20,22,31H,5-7,10-11H2,1-4H3,(H,30,32,33)/t20-/m1/s1.
What are the key properties of (3R)-6-[[4-[3-(cyclohexylamino)phenyl]pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one?
(3R)-6-[[4-[3-(cyclohexylamino)phenyl]pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one has a molecular weight of 484.65 g/mol, XLogP of 6.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-[[4-[3-(cyclohexylamino)phenyl]pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one is sourced from PubChem (CID 162660775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).