1,3-dimethyl-6-[[4-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)amino]pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one

C25H32N8O — CID 166661400

IUPAC1,3-dimethyl-6-[[4-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)amino]pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one
SMILESCC(C)N1c2cc(Nc3nccc(Nc4c5c(nn4C)CCCC5)n3)ccc2N(C)C(=O)C1C
InChIInChI=1S/C25H32N8O/c1-15(2)33-16(3)24(34)31(4)20-11-10-17(14-21(20)33)27-25-26-13-12-22(29-25)28-23-18-8-6-7-9-19(18)30-32(23)5/h10-16H,6-9H2,1-5H3,(H2,26,27,28,29)
InChIKeyOWMDPUUQBRIXKS-UHFFFAOYSA-N
MW460.59 g/mol
LogP4.16
Rot. Bonds5

About 1,3-dimethyl-6-[[4-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)amino]pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one

1,3-dimethyl-6-[[4-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)amino]pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one (PubChem CID 166661400) has the molecular formula C25H32N8O and a molecular weight of 460.59 g/mol. Its IUPAC name is 1,3-dimethyl-6-[[4-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)amino]pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one.

Molecular Properties

Compound Name1,3-dimethyl-6-[[4-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)amino]pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one
PubChem CID166661400
Molecular FormulaC25H32N8O
Molecular Weight460.59 g/mol
Exact Mass460.27
IUPAC Name1,3-dimethyl-6-[[4-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)amino]pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one
SMILESCC(C)N1c2cc(Nc3nccc(Nc4c5c(nn4C)CCCC5)n3)ccc2N(C)C(=O)C1C
InChIInChI=1S/C25H32N8O/c1-15(2)33-16(3)24(34)31(4)20-11-10-17(14-21(20)33)27-25-26-13-12-22(29-25)28-23-18-8-6-7-9-19(18)30-32(23)5/h10-16H,6-9H2,1-5H3,(H2,26,27,28,29)
InChIKeyOWMDPUUQBRIXKS-UHFFFAOYSA-N
XLogP4.16
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.59
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1,3-dimethyl-6-[[4-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)amino]pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-[[4-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)amino]pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one?
The IUPAC name of 1,3-dimethyl-6-[[4-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)amino]pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one (CID 166661400) is 1,3-dimethyl-6-[[4-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)amino]pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one.
What is the SMILES notation for 1,3-dimethyl-6-[[4-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)amino]pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one?
The canonical SMILES for 1,3-dimethyl-6-[[4-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)amino]pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one is CC(C)N1c2cc(Nc3nccc(Nc4c5c(nn4C)CCCC5)n3)ccc2N(C)C(=O)C1C.
What is the InChIKey of 1,3-dimethyl-6-[[4-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)amino]pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one?
The InChIKey is OWMDPUUQBRIXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O/c1-15(2)33-16(3)24(34)31(4)20-11-10-17(14-21(20)33)27-25-26-13-12-22(29-25)28-23-18-8-6-7-9-19(18)30-32(23)5/h10-16H,6-9H2,1-5H3,(H2,26,27,28,29).
What are the key properties of 1,3-dimethyl-6-[[4-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)amino]pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one?
1,3-dimethyl-6-[[4-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)amino]pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one has a molecular weight of 460.59 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-[[4-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)amino]pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one is sourced from PubChem (CID 166661400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).