4-methyl-6-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-1,4-benzoxazin-3-one

C24H28N8O2 — CID 59405589

IUPAC4-methyl-6-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-1,4-benzoxazin-3-one
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)nc2)nc1Nc1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C24H28N8O2/c1-16-13-26-24(28-18-5-7-21(25-14-18)32-10-8-30(2)9-11-32)29-23(16)27-17-4-6-20-19(12-17)31(3)22(33)15-34-20/h4-7,12-14H,8-11,15H2,1-3H3,(H2,26,27,28,29)
InChIKeyMIEHWUQIUSIPSU-UHFFFAOYSA-N
MW460.54 g/mol
LogP2.77
Rot. Bonds5

About 4-methyl-6-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-1,4-benzoxazin-3-one

4-methyl-6-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-1,4-benzoxazin-3-one (PubChem CID 59405589) has the molecular formula C24H28N8O2 and a molecular weight of 460.54 g/mol. Its IUPAC name is 4-methyl-6-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-methyl-6-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-1,4-benzoxazin-3-one
PubChem CID59405589
Molecular FormulaC24H28N8O2
Molecular Weight460.54 g/mol
Exact Mass460.23
IUPAC Name4-methyl-6-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-1,4-benzoxazin-3-one
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)nc2)nc1Nc1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C24H28N8O2/c1-16-13-26-24(28-18-5-7-21(25-14-18)32-10-8-30(2)9-11-32)29-23(16)27-17-4-6-20-19(12-17)31(3)22(33)15-34-20/h4-7,12-14H,8-11,15H2,1-3H3,(H2,26,27,28,29)
InChIKeyMIEHWUQIUSIPSU-UHFFFAOYSA-N
XLogP2.77
TPSA98.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-methyl-6-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-1,4-benzoxazin-3-one with MolForge

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Related Compounds

4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 118889554
N-methyl-2-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzamide
CID 25122370
5-[[5-methyl-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66660070
4-methyl-7-[[6-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]amino]-1,4-benzoxazin-3-one
CID 167300192
5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659693
5-[[5-methyl-2-[[6-(2-methyldiazetidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 164577742
5-[[2-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659528
4-N-(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 118889444
5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;hydrochloride
CID 140518377
6-amino-3-methylpyridine-2-sulfonamide;6-amino-4-methylpyrido[3,2-b][1,4]oxazin-3-one;6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4-methylpyrido[3,2-b][1,4]oxazin-3-one;2,4-dichloro-5-methylpyrimidine;2-methyl-5-[[5-methyl-4-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 157179711
4-N-(3,4-dimethylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(3,4-dimethylphenyl)-2-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine
CID 162206883
5-[[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659172

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-1,4-benzoxazin-3-one?
The IUPAC name of 4-methyl-6-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-1,4-benzoxazin-3-one (CID 59405589) is 4-methyl-6-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-methyl-6-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-methyl-6-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-1,4-benzoxazin-3-one is Cc1cnc(Nc2ccc(N3CCN(C)CC3)nc2)nc1Nc1ccc2c(c1)N(C)C(=O)CO2.
What is the InChIKey of 4-methyl-6-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-1,4-benzoxazin-3-one?
The InChIKey is MIEHWUQIUSIPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O2/c1-16-13-26-24(28-18-5-7-21(25-14-18)32-10-8-30(2)9-11-32)29-23(16)27-17-4-6-20-19(12-17)31(3)22(33)15-34-20/h4-7,12-14H,8-11,15H2,1-3H3,(H2,26,27,28,29).
What are the key properties of 4-methyl-6-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-1,4-benzoxazin-3-one?
4-methyl-6-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-1,4-benzoxazin-3-one has a molecular weight of 460.54 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-1,4-benzoxazin-3-one is sourced from PubChem (CID 59405589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).