3-[3-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one

C25H32N8O2 — CID 122333851

IUPAC3-[3-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one
SMILESCc1cc(N2CCN(C)CC2)nc(N2CCN(C(=O)CCn3cnc4ccccc4c3=O)CC2)n1
InChIInChI=1S/C25H32N8O2/c1-19-17-22(30-11-9-29(2)10-12-30)28-25(27-19)32-15-13-31(14-16-32)23(34)7-8-33-18-26-21-6-4-3-5-20(21)24(33)35/h3-6,17-18H,7-16H2,1-2H3
InChIKeyNKPYSKHMSYUXHI-UHFFFAOYSA-N
MW476.59 g/mol
LogP0.99
Rot. Bonds5

About 3-[3-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one

3-[3-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one (PubChem CID 122333851) has the molecular formula C25H32N8O2 and a molecular weight of 476.59 g/mol. Its IUPAC name is 3-[3-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[3-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one
PubChem CID122333851
Molecular FormulaC25H32N8O2
Molecular Weight476.59 g/mol
Exact Mass476.26
IUPAC Name3-[3-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one
SMILESCc1cc(N2CCN(C)CC2)nc(N2CCN(C(=O)CCn3cnc4ccccc4c3=O)CC2)n1
InChIInChI=1S/C25H32N8O2/c1-19-17-22(30-11-9-29(2)10-12-30)28-25(27-19)32-15-13-31(14-16-32)23(34)7-8-33-18-26-21-6-4-3-5-20(21)24(33)35/h3-6,17-18H,7-16H2,1-2H3
InChIKeyNKPYSKHMSYUXHI-UHFFFAOYSA-N
XLogP0.99
TPSA90.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-4-one
CID 4974516
N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 122294971
3-[4-(4-acetylpiperazin-1-yl)-4-oxobutyl]quinazolin-4-one
CID 56809684
3-[3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 90506363
3-[2-[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 122348215
3-[3-oxo-3-(1,3-thiazolidin-3-yl)propyl]quinazolin-4-one
CID 122332128
3-(3-oxo-3-piperazin-1-ylpropyl)quinazolin-4-one;hydrochloride
CID 119402237
3-[3-[4-(5-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 122355430
N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-3-(4-oxoquinazolin-3-yl)propanamide
CID 122356666
3-[4-(azepan-1-yl)-4-oxobutyl]quinazolin-4-one
CID 4911229
3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]quinazolin-4-one
CID 4904361
3-[3-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 86877519

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one?
The IUPAC name of 3-[3-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one (CID 122333851) is 3-[3-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one.
What is the SMILES notation for 3-[3-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one?
The canonical SMILES for 3-[3-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one is Cc1cc(N2CCN(C)CC2)nc(N2CCN(C(=O)CCn3cnc4ccccc4c3=O)CC2)n1.
What is the InChIKey of 3-[3-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one?
The InChIKey is NKPYSKHMSYUXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O2/c1-19-17-22(30-11-9-29(2)10-12-30)28-25(27-19)32-15-13-31(14-16-32)23(34)7-8-33-18-26-21-6-4-3-5-20(21)24(33)35/h3-6,17-18H,7-16H2,1-2H3.
What are the key properties of 3-[3-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one?
3-[3-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one has a molecular weight of 476.59 g/mol, XLogP of 0.99, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one is sourced from PubChem (CID 122333851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).