2-(4-acetylpiperazin-1-yl)-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-6-propyl-5H-pyrrolo[3,4-d]pyrimidin-7-one

C25H31FN6O2 — CID 68720686

IUPAC2-(4-acetylpiperazin-1-yl)-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-6-propyl-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCCCN1Cc2c(nc(N3CCN(C(C)=O)CC3)nc2N2CCCC2c2ccc(F)cc2)C1=O
InChIInChI=1S/C25H31FN6O2/c1-3-10-31-16-20-22(24(31)34)27-25(30-14-12-29(13-15-30)17(2)33)28-23(20)32-11-4-5-21(32)18-6-8-19(26)9-7-18/h6-9,21H,3-5,10-16H2,1-2H3
InChIKeySXUOJTGQOZGWGX-UHFFFAOYSA-N
MW466.56 g/mol
LogP2.99
Rot. Bonds5

About 2-(4-acetylpiperazin-1-yl)-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-6-propyl-5H-pyrrolo[3,4-d]pyrimidin-7-one

2-(4-acetylpiperazin-1-yl)-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-6-propyl-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 68720686) has the molecular formula C25H31FN6O2 and a molecular weight of 466.56 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-6-propyl-5H-pyrrolo[3,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-6-propyl-5H-pyrrolo[3,4-d]pyrimidin-7-one
PubChem CID68720686
Molecular FormulaC25H31FN6O2
Molecular Weight466.56 g/mol
Exact Mass466.25
IUPAC Name2-(4-acetylpiperazin-1-yl)-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-6-propyl-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCCCN1Cc2c(nc(N3CCN(C(C)=O)CC3)nc2N2CCCC2c2ccc(F)cc2)C1=O
InChIInChI=1S/C25H31FN6O2/c1-3-10-31-16-20-22(24(31)34)27-25(30-14-12-29(13-15-30)17(2)33)28-23(20)32-11-4-5-21(32)18-6-8-19(26)9-7-18/h6-9,21H,3-5,10-16H2,1-2H3
InChIKeySXUOJTGQOZGWGX-UHFFFAOYSA-N
XLogP2.99
TPSA72.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 5207625
1-(4-fluorobenzyl)-3,7-dimethyl-8-(pyrrolidin-1-yl)-1H-purine-2,6(3H,7H)-dione
CID 662329
4-(benzhydrylamino)-2-piperazin-1-yl-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 25117612
4-(benzhydrylamino)-2-(4-methylsulfonylpiperazin-1-yl)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 25117615
2-(4-acetylpiperazin-1-yl)-4-[2-(4-chlorophenyl)propylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 25120809
2-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 25121856
2-(4-acetylpiperazin-1-yl)-4-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 25122581
2-(4-acetylpiperazin-1-yl)-4-(benzhydrylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431796
4-(benzhydrylamino)-2-morpholin-4-yl-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431799
2-[4-[4-(benzhydrylamino)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylacetamide
CID 57431802
N-[1-[4-(benzhydrylamino)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]acetamide
CID 57431806
4-(benzhydrylamino)-2-(2-methoxyethylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57480939

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-6-propyl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-6-propyl-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 68720686) is 2-(4-acetylpiperazin-1-yl)-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-6-propyl-5H-pyrrolo[3,4-d]pyrimidin-7-one.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-6-propyl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-6-propyl-5H-pyrrolo[3,4-d]pyrimidin-7-one is CCCN1Cc2c(nc(N3CCN(C(C)=O)CC3)nc2N2CCCC2c2ccc(F)cc2)C1=O.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-6-propyl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The InChIKey is SXUOJTGQOZGWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O2/c1-3-10-31-16-20-22(24(31)34)27-25(30-14-12-29(13-15-30)17(2)33)28-23(20)32-11-4-5-21(32)18-6-8-19(26)9-7-18/h6-9,21H,3-5,10-16H2,1-2H3.
What are the key properties of 2-(4-acetylpiperazin-1-yl)-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-6-propyl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
2-(4-acetylpiperazin-1-yl)-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-6-propyl-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 466.56 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-6-propyl-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 68720686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).