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

C26H32N6O — CID 162647839

IUPAC(3R)-1,3-dimethyl-4-propan-2-yl-6-[[4-[3-(propan-2-ylamino)phenyl]pyrimidin-2-yl]amino]-3H-quinoxalin-2-one
SMILESCC(C)Nc1cccc(-c2ccnc(Nc3ccc4c(c3)N(C(C)C)[C@H](C)C(=O)N4C)n2)c1
InChIInChI=1S/C26H32N6O/c1-16(2)28-20-9-7-8-19(14-20)22-12-13-27-26(30-22)29-21-10-11-23-24(15-21)32(17(3)4)18(5)25(33)31(23)6/h7-18,28H,1-6H3,(H,27,29,30)/t18-/m1/s1
InChIKeyPTQOCRSAANWGGR-GOSISDBHSA-N
MW444.58 g/mol
LogP5.29
Rot. Bonds6

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

(3R)-1,3-dimethyl-4-propan-2-yl-6-[[4-[3-(propan-2-ylamino)phenyl]pyrimidin-2-yl]amino]-3H-quinoxalin-2-one (PubChem CID 162647839) has the molecular formula C26H32N6O and a molecular weight of 444.58 g/mol. Its IUPAC name is (3R)-1,3-dimethyl-4-propan-2-yl-6-[[4-[3-(propan-2-ylamino)phenyl]pyrimidin-2-yl]amino]-3H-quinoxalin-2-one.

Molecular Properties

Compound Name(3R)-1,3-dimethyl-4-propan-2-yl-6-[[4-[3-(propan-2-ylamino)phenyl]pyrimidin-2-yl]amino]-3H-quinoxalin-2-one
PubChem CID162647839
Molecular FormulaC26H32N6O
Molecular Weight444.58 g/mol
Exact Mass444.26
IUPAC Name(3R)-1,3-dimethyl-4-propan-2-yl-6-[[4-[3-(propan-2-ylamino)phenyl]pyrimidin-2-yl]amino]-3H-quinoxalin-2-one
SMILESCC(C)Nc1cccc(-c2ccnc(Nc3ccc4c(c3)N(C(C)C)[C@H](C)C(=O)N4C)n2)c1
InChIInChI=1S/C26H32N6O/c1-16(2)28-20-9-7-8-19(14-20)22-12-13-27-26(30-22)29-21-10-11-23-24(15-21)32(17(3)4)18(5)25(33)31(23)6/h7-18,28H,1-6H3,(H,27,29,30)/t18-/m1/s1
InChIKeyPTQOCRSAANWGGR-GOSISDBHSA-N
XLogP5.29
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-1,3-dimethyl-4-propan-2-yl-6-[[4-[3-(propan-2-ylamino)phenyl]pyrimidin-2-yl]amino]-3H-quinoxalin-2-one?
The IUPAC name of (3R)-1,3-dimethyl-4-propan-2-yl-6-[[4-[3-(propan-2-ylamino)phenyl]pyrimidin-2-yl]amino]-3H-quinoxalin-2-one (CID 162647839) is (3R)-1,3-dimethyl-4-propan-2-yl-6-[[4-[3-(propan-2-ylamino)phenyl]pyrimidin-2-yl]amino]-3H-quinoxalin-2-one.
What is the SMILES notation for (3R)-1,3-dimethyl-4-propan-2-yl-6-[[4-[3-(propan-2-ylamino)phenyl]pyrimidin-2-yl]amino]-3H-quinoxalin-2-one?
The canonical SMILES for (3R)-1,3-dimethyl-4-propan-2-yl-6-[[4-[3-(propan-2-ylamino)phenyl]pyrimidin-2-yl]amino]-3H-quinoxalin-2-one is CC(C)Nc1cccc(-c2ccnc(Nc3ccc4c(c3)N(C(C)C)[C@H](C)C(=O)N4C)n2)c1.
What is the InChIKey of (3R)-1,3-dimethyl-4-propan-2-yl-6-[[4-[3-(propan-2-ylamino)phenyl]pyrimidin-2-yl]amino]-3H-quinoxalin-2-one?
The InChIKey is PTQOCRSAANWGGR-GOSISDBHSA-N. The full InChI is InChI=1S/C26H32N6O/c1-16(2)28-20-9-7-8-19(14-20)22-12-13-27-26(30-22)29-21-10-11-23-24(15-21)32(17(3)4)18(5)25(33)31(23)6/h7-18,28H,1-6H3,(H,27,29,30)/t18-/m1/s1.
What are the key properties of (3R)-1,3-dimethyl-4-propan-2-yl-6-[[4-[3-(propan-2-ylamino)phenyl]pyrimidin-2-yl]amino]-3H-quinoxalin-2-one?
(3R)-1,3-dimethyl-4-propan-2-yl-6-[[4-[3-(propan-2-ylamino)phenyl]pyrimidin-2-yl]amino]-3H-quinoxalin-2-one has a molecular weight of 444.58 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1,3-dimethyl-4-propan-2-yl-6-[[4-[3-(propan-2-ylamino)phenyl]pyrimidin-2-yl]amino]-3H-quinoxalin-2-one is sourced from PubChem (CID 162647839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).