6-[4-[3-(8-methyl-4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile

C22H22N6O2 — CID 137289706

IUPAC6-[4-[3-(8-methyl-4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCc1cccc2c(=O)[nH]c(CCC(=O)N3CCN(c4ccc(C#N)cn4)CC3)nc12
InChIInChI=1S/C22H22N6O2/c1-15-3-2-4-17-21(15)25-18(26-22(17)30)6-8-20(29)28-11-9-27(10-12-28)19-7-5-16(13-23)14-24-19/h2-5,7,14H,6,8-12H2,1H3,(H,25,26,30)
InChIKeyBSHNSNFEEYZSMQ-UHFFFAOYSA-N
MW402.46 g/mol
LogP1.78
Rot. Bonds4

About 6-[4-[3-(8-methyl-4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[3-(8-methyl-4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 137289706) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 6-[4-[3-(8-methyl-4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[3-(8-methyl-4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID137289706
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name6-[4-[3-(8-methyl-4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCc1cccc2c(=O)[nH]c(CCC(=O)N3CCN(c4ccc(C#N)cn4)CC3)nc12
InChIInChI=1S/C22H22N6O2/c1-15-3-2-4-17-21(15)25-18(26-22(17)30)6-8-20(29)28-11-9-27(10-12-28)19-7-5-16(13-23)14-24-19/h2-5,7,14H,6,8-12H2,1H3,(H,25,26,30)
InChIKeyBSHNSNFEEYZSMQ-UHFFFAOYSA-N
XLogP1.78
TPSA105.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[4-[3-(8-methyl-4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile with MolForge

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Related Compounds

6-[(2S)-2-methyl-4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 137289702
4-[4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]benzonitrile
CID 178142640
6-[4-(3-hydroxypropanoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 153358087
6-[4-[3-(2-methoxyphenyl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 110420719
6-[(3S)-4-[3-(5-fluoro-4-oxo-3H-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 137289680
6-[4-(4-thiophen-2-ylbutanoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 56817678
2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
CID 137289698
6-[4-(4-thiophen-2-ylbutanoyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 138809073
6-[4-[3-(oxolan-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 56817689
1-(4-methyl-2-pyridinyl)piperazine;2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one;3-(4-oxo-3H-quinazolin-2-yl)propanoic acid;hydrochloride
CID 161439693
6-[4-[2-[(2S,5R)-5-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 159632369
6-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 60551458

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(8-methyl-4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[3-(8-methyl-4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 137289706) is 6-[4-[3-(8-methyl-4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[3-(8-methyl-4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[3-(8-methyl-4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is Cc1cccc2c(=O)[nH]c(CCC(=O)N3CCN(c4ccc(C#N)cn4)CC3)nc12.
What is the InChIKey of 6-[4-[3-(8-methyl-4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is BSHNSNFEEYZSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-15-3-2-4-17-21(15)25-18(26-22(17)30)6-8-20(29)28-11-9-27(10-12-28)19-7-5-16(13-23)14-24-19/h2-5,7,14H,6,8-12H2,1H3,(H,25,26,30).
What are the key properties of 6-[4-[3-(8-methyl-4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[3-(8-methyl-4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 402.46 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(8-methyl-4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 137289706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).