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

C25H27N7O — CID 162649886

IUPAC(3R)-1,3-dimethyl-6-[[4-(2-methylindazol-4-yl)pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one
SMILESCC(C)N1c2cc(Nc3nccc(-c4cccc5nn(C)cc45)n3)ccc2N(C)C(=O)[C@H]1C
InChIInChI=1S/C25H27N7O/c1-15(2)32-16(3)24(33)31(5)22-10-9-17(13-23(22)32)27-25-26-12-11-20(28-25)18-7-6-8-21-19(18)14-30(4)29-21/h6-16H,1-5H3,(H,26,27,28)/t16-/m1/s1
InChIKeyRKDDSUDMXFXCOU-MRXNPFEDSA-N
MW441.54 g/mol
LogP4.35
Rot. Bonds4

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

(3R)-1,3-dimethyl-6-[[4-(2-methylindazol-4-yl)pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one (PubChem CID 162649886) has the molecular formula C25H27N7O and a molecular weight of 441.54 g/mol. Its IUPAC name is (3R)-1,3-dimethyl-6-[[4-(2-methylindazol-4-yl)pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one.

Molecular Properties

Compound Name(3R)-1,3-dimethyl-6-[[4-(2-methylindazol-4-yl)pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one
PubChem CID162649886
Molecular FormulaC25H27N7O
Molecular Weight441.54 g/mol
Exact Mass441.23
IUPAC Name(3R)-1,3-dimethyl-6-[[4-(2-methylindazol-4-yl)pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one
SMILESCC(C)N1c2cc(Nc3nccc(-c4cccc5nn(C)cc45)n3)ccc2N(C)C(=O)[C@H]1C
InChIInChI=1S/C25H27N7O/c1-15(2)32-16(3)24(33)31(5)22-10-9-17(13-23(22)32)27-25-26-12-11-20(28-25)18-7-6-8-21-19(18)14-30(4)29-21/h6-16H,1-5H3,(H,26,27,28)/t16-/m1/s1
InChIKeyRKDDSUDMXFXCOU-MRXNPFEDSA-N
XLogP4.35
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-1,3-dimethyl-6-[[4-(2-methylindazol-4-yl)pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one?
The IUPAC name of (3R)-1,3-dimethyl-6-[[4-(2-methylindazol-4-yl)pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one (CID 162649886) is (3R)-1,3-dimethyl-6-[[4-(2-methylindazol-4-yl)pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one.
What is the SMILES notation for (3R)-1,3-dimethyl-6-[[4-(2-methylindazol-4-yl)pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one?
The canonical SMILES for (3R)-1,3-dimethyl-6-[[4-(2-methylindazol-4-yl)pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one is CC(C)N1c2cc(Nc3nccc(-c4cccc5nn(C)cc45)n3)ccc2N(C)C(=O)[C@H]1C.
What is the InChIKey of (3R)-1,3-dimethyl-6-[[4-(2-methylindazol-4-yl)pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one?
The InChIKey is RKDDSUDMXFXCOU-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H27N7O/c1-15(2)32-16(3)24(33)31(5)22-10-9-17(13-23(22)32)27-25-26-12-11-20(28-25)18-7-6-8-21-19(18)14-30(4)29-21/h6-16H,1-5H3,(H,26,27,28)/t16-/m1/s1.
What are the key properties of (3R)-1,3-dimethyl-6-[[4-(2-methylindazol-4-yl)pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one?
(3R)-1,3-dimethyl-6-[[4-(2-methylindazol-4-yl)pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one has a molecular weight of 441.54 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1,3-dimethyl-6-[[4-(2-methylindazol-4-yl)pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one is sourced from PubChem (CID 162649886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).