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

C28H34N6O — CID 160873916

IUPAC(3R)-6-[[4-[3-(cyclopentylamino)phenyl]pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one
SMILESCC(C)N1c2cc(Nc3nccc(-c4cccc(NC5CCCC5)c4)n3)ccc2N(C)C(=O)[C@H]1C
InChIInChI=1S/C28H34N6O/c1-18(2)34-19(3)27(35)33(4)25-13-12-23(17-26(25)34)31-28-29-15-14-24(32-28)20-8-7-11-22(16-20)30-21-9-5-6-10-21/h7-8,11-19,21,30H,5-6,9-10H2,1-4H3,(H,29,31,32)/t19-/m1/s1
InChIKeySMCZUPOUEWETFN-LJQANCHMSA-N
MW470.62 g/mol
LogP5.82
Rot. Bonds6

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

(3R)-6-[[4-[3-(cyclopentylamino)phenyl]pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one (PubChem CID 160873916) has the molecular formula C28H34N6O and a molecular weight of 470.62 g/mol. Its IUPAC name is (3R)-6-[[4-[3-(cyclopentylamino)phenyl]pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one.

Molecular Properties

Compound Name(3R)-6-[[4-[3-(cyclopentylamino)phenyl]pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one
PubChem CID160873916
Molecular FormulaC28H34N6O
Molecular Weight470.62 g/mol
Exact Mass470.28
IUPAC Name(3R)-6-[[4-[3-(cyclopentylamino)phenyl]pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one
SMILESCC(C)N1c2cc(Nc3nccc(-c4cccc(NC5CCCC5)c4)n3)ccc2N(C)C(=O)[C@H]1C
InChIInChI=1S/C28H34N6O/c1-18(2)34-19(3)27(35)33(4)25-13-12-23(17-26(25)34)31-28-29-15-14-24(32-28)20-8-7-11-22(16-20)30-21-9-5-6-10-21/h7-8,11-19,21,30H,5-6,9-10H2,1-4H3,(H,29,31,32)/t19-/m1/s1
InChIKeySMCZUPOUEWETFN-LJQANCHMSA-N
XLogP5.82
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.62
LogP ≤ 55.82
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-(cyclopentylamino)phenyl]pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one?
The IUPAC name of (3R)-6-[[4-[3-(cyclopentylamino)phenyl]pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one (CID 160873916) is (3R)-6-[[4-[3-(cyclopentylamino)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-(cyclopentylamino)phenyl]pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one?
The canonical SMILES for (3R)-6-[[4-[3-(cyclopentylamino)phenyl]pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one is CC(C)N1c2cc(Nc3nccc(-c4cccc(NC5CCCC5)c4)n3)ccc2N(C)C(=O)[C@H]1C.
What is the InChIKey of (3R)-6-[[4-[3-(cyclopentylamino)phenyl]pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one?
The InChIKey is SMCZUPOUEWETFN-LJQANCHMSA-N. The full InChI is InChI=1S/C28H34N6O/c1-18(2)34-19(3)27(35)33(4)25-13-12-23(17-26(25)34)31-28-29-15-14-24(32-28)20-8-7-11-22(16-20)30-21-9-5-6-10-21/h7-8,11-19,21,30H,5-6,9-10H2,1-4H3,(H,29,31,32)/t19-/m1/s1.
What are the key properties of (3R)-6-[[4-[3-(cyclopentylamino)phenyl]pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one?
(3R)-6-[[4-[3-(cyclopentylamino)phenyl]pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one has a molecular weight of 470.62 g/mol, XLogP of 5.82, 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-(cyclopentylamino)phenyl]pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one is sourced from PubChem (CID 160873916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).