4-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidine-1-carbonyl]-2H-phthalazin-1-one

C24H27N5O3S — CID 45240724

IUPAC4-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidine-1-carbonyl]-2H-phthalazin-1-one
SMILESCc1cnc(SCC2CCCO2)nc1C1CCCN(C(=O)c2n[nH]c(=O)c3ccccc23)C1
InChIInChI=1S/C24H27N5O3S/c1-15-12-25-24(33-14-17-7-5-11-32-17)26-20(15)16-6-4-10-29(13-16)23(31)21-18-8-2-3-9-19(18)22(30)28-27-21/h2-3,8-9,12,16-17H,4-7,10-11,13-14H2,1H3,(H,28,30)
InChIKeyUVFIJQPKJYSLDL-UHFFFAOYSA-N
MW465.58 g/mol
LogP3.31
Rot. Bonds5

About 4-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidine-1-carbonyl]-2H-phthalazin-1-one

4-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidine-1-carbonyl]-2H-phthalazin-1-one (PubChem CID 45240724) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is 4-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidine-1-carbonyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidine-1-carbonyl]-2H-phthalazin-1-one
PubChem CID45240724
Molecular FormulaC24H27N5O3S
Molecular Weight465.58 g/mol
Exact Mass465.18
IUPAC Name4-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidine-1-carbonyl]-2H-phthalazin-1-one
SMILESCc1cnc(SCC2CCCO2)nc1C1CCCN(C(=O)c2n[nH]c(=O)c3ccccc23)C1
InChIInChI=1S/C24H27N5O3S/c1-15-12-25-24(33-14-17-7-5-11-32-17)26-20(15)16-6-4-10-29(13-16)23(31)21-18-8-2-3-9-19(18)22(30)28-27-21/h2-3,8-9,12,16-17H,4-7,10-11,13-14H2,1H3,(H,28,30)
InChIKeyUVFIJQPKJYSLDL-UHFFFAOYSA-N
XLogP3.31
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidine-1-carbonyl]-2H-phthalazin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 45210236
1,3-benzodioxol-5-yl-[(3R)-3-[5-methyl-2-[[(2S)-oxolan-2-yl]methylsulfanyl]pyrimidin-4-yl]piperidin-1-yl]methanone
CID 42419080
1-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 45232458
4-[(3S)-3-(5-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2H-phthalazin-1-one
CID 124994289
4-[(3S)-3-(6-methyl-4-phenyl-2-pyridinyl)piperidine-1-carbonyl]-2H-phthalazin-1-one
CID 124991722
4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-2H-phthalazin-1-one
CID 77098456
N-(5-methyl-2-pyridinyl)-1-(4-oxo-3H-phthalazine-1-carbonyl)piperidine-3-carboxamide
CID 154834464
4-(3-ethylsulfanylazepane-1-carbonyl)-2H-phthalazin-1-one
CID 166203105
2-[(3R)-3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidine-1-carbonyl]chromen-4-one
CID 42210971
N-methyl-1-[1-(4-oxo-3H-phthalazine-1-carbonyl)piperidin-3-yl]methanesulfonamide
CID 166247377
[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone
CID 45166426
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2H-phthalazin-1-one
CID 9070716

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidine-1-carbonyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidine-1-carbonyl]-2H-phthalazin-1-one (CID 45240724) is 4-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidine-1-carbonyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidine-1-carbonyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidine-1-carbonyl]-2H-phthalazin-1-one is Cc1cnc(SCC2CCCO2)nc1C1CCCN(C(=O)c2n[nH]c(=O)c3ccccc23)C1.
What is the InChIKey of 4-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidine-1-carbonyl]-2H-phthalazin-1-one?
The InChIKey is UVFIJQPKJYSLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-15-12-25-24(33-14-17-7-5-11-32-17)26-20(15)16-6-4-10-29(13-16)23(31)21-18-8-2-3-9-19(18)22(30)28-27-21/h2-3,8-9,12,16-17H,4-7,10-11,13-14H2,1H3,(H,28,30).
What are the key properties of 4-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidine-1-carbonyl]-2H-phthalazin-1-one?
4-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidine-1-carbonyl]-2H-phthalazin-1-one has a molecular weight of 465.58 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidine-1-carbonyl]-2H-phthalazin-1-one is sourced from PubChem (CID 45240724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).