1,5-dimethyl-2-phenyl-4-[[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]pyrazol-3-one

C28H29N9O — CID 21004329

IUPAC1,5-dimethyl-2-phenyl-4-[[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]pyrazol-3-one
SMILESCc1c(Nc2nc(CN3CCN(c4ncccn4)CC3)nc3ccccc23)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C28H29N9O/c1-20-25(27(38)37(34(20)2)21-9-4-3-5-10-21)33-26-22-11-6-7-12-23(22)31-24(32-26)19-35-15-17-36(18-16-35)28-29-13-8-14-30-28/h3-14H,15-19H2,1-2H3,(H,31,32,33)
InChIKeyUXJSCFWUXRTREB-UHFFFAOYSA-N
MW507.60 g/mol
LogP3.28
Rot. Bonds6

About 1,5-dimethyl-2-phenyl-4-[[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]pyrazol-3-one

1,5-dimethyl-2-phenyl-4-[[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]pyrazol-3-one (PubChem CID 21004329) has the molecular formula C28H29N9O and a molecular weight of 507.60 g/mol. Its IUPAC name is 1,5-dimethyl-2-phenyl-4-[[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]pyrazol-3-one.

Molecular Properties

Compound Name1,5-dimethyl-2-phenyl-4-[[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]pyrazol-3-one
PubChem CID21004329
Molecular FormulaC28H29N9O
Molecular Weight507.60 g/mol
Exact Mass507.25
IUPAC Name1,5-dimethyl-2-phenyl-4-[[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]pyrazol-3-one
SMILESCc1c(Nc2nc(CN3CCN(c4ncccn4)CC3)nc3ccccc23)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C28H29N9O/c1-20-25(27(38)37(34(20)2)21-9-4-3-5-10-21)33-26-22-11-6-7-12-23(22)31-24(32-26)19-35-15-17-36(18-16-35)28-29-13-8-14-30-28/h3-14H,15-19H2,1-2H3,(H,31,32,33)
InChIKeyUXJSCFWUXRTREB-UHFFFAOYSA-N
XLogP3.28
TPSA97.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.60
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1,5-dimethyl-2-phenyl-4-[[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]pyrazol-3-one with MolForge

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Launch Full Analysis

Related Compounds

1,5-dimethyl-2-phenyl-4-[[3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]amino]pyrazol-3-one
CID 1349138
N-(3-chlorophenyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-amine
CID 21004296
N-[(4-fluorophenyl)methyl]-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-amine
CID 21004285
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-amine
CID 21004355
3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1H-quinoxalin-2-one
CID 102219110
4-[[3-(3,4-dichloroanilino)quinoxalin-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 23824939
4-[[5-[(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1401387
2-phenyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]phthalazine-1,4-dione;dihydrate;dihydrochloride
CID 2755062
2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 17037875
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 23906713
N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinazolin-4-amine;hydrochloride
CID 52996241
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 22195948

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-2-phenyl-4-[[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]pyrazol-3-one?
The IUPAC name of 1,5-dimethyl-2-phenyl-4-[[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]pyrazol-3-one (CID 21004329) is 1,5-dimethyl-2-phenyl-4-[[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]pyrazol-3-one.
What is the SMILES notation for 1,5-dimethyl-2-phenyl-4-[[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]pyrazol-3-one?
The canonical SMILES for 1,5-dimethyl-2-phenyl-4-[[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]pyrazol-3-one is Cc1c(Nc2nc(CN3CCN(c4ncccn4)CC3)nc3ccccc23)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1,5-dimethyl-2-phenyl-4-[[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]pyrazol-3-one?
The InChIKey is UXJSCFWUXRTREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N9O/c1-20-25(27(38)37(34(20)2)21-9-4-3-5-10-21)33-26-22-11-6-7-12-23(22)31-24(32-26)19-35-15-17-36(18-16-35)28-29-13-8-14-30-28/h3-14H,15-19H2,1-2H3,(H,31,32,33).
What are the key properties of 1,5-dimethyl-2-phenyl-4-[[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]pyrazol-3-one?
1,5-dimethyl-2-phenyl-4-[[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]pyrazol-3-one has a molecular weight of 507.60 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-2-phenyl-4-[[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]pyrazol-3-one is sourced from PubChem (CID 21004329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).