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

C25H29N7O2 — CID 68722357

IUPAC2-(4-acetylpiperazin-1-yl)-6-propyl-4-(quinolin-4-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCCCN1Cc2c(NCc3ccnc4ccccc34)nc(N3CCN(C(C)=O)CC3)nc2C1=O
InChIInChI=1S/C25H29N7O2/c1-3-10-32-16-20-22(24(32)34)28-25(31-13-11-30(12-14-31)17(2)33)29-23(20)27-15-18-8-9-26-21-7-5-4-6-19(18)21/h4-9H,3,10-16H2,1-2H3,(H,27,28,29)
InChIKeyJAHGAQVAVGOGFA-UHFFFAOYSA-N
MW459.55 g/mol
LogP2.67
Rot. Bonds6

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

2-(4-acetylpiperazin-1-yl)-6-propyl-4-(quinolin-4-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 68722357) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-6-propyl-4-(quinolin-4-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-6-propyl-4-(quinolin-4-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one
PubChem CID68722357
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name2-(4-acetylpiperazin-1-yl)-6-propyl-4-(quinolin-4-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCCCN1Cc2c(NCc3ccnc4ccccc34)nc(N3CCN(C(C)=O)CC3)nc2C1=O
InChIInChI=1S/C25H29N7O2/c1-3-10-32-16-20-22(24(32)34)28-25(31-13-11-30(12-14-31)17(2)33)29-23(20)27-15-18-8-9-26-21-7-5-4-6-19(18)21/h4-9H,3,10-16H2,1-2H3,(H,27,28,29)
InChIKeyJAHGAQVAVGOGFA-UHFFFAOYSA-N
XLogP2.67
TPSA94.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-acetylpiperazin-1-yl)-4-[(4-methylphenyl)methylamino]-6-propyl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 68723360
2-(4-acetylpiperazin-1-yl)-4-(2-methoxypropylamino)-6-propyl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 68723294
1-[7-oxo-6-propyl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 68724014
2-(4-acetylpiperazin-1-yl)-6-[(2S)-butan-2-yl]-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431898
2-(4-acetylpiperazin-1-yl)-4-(3-phenylmethoxypyrrolidin-1-yl)-6-propyl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 68721916
2-(4-acetylpiperazin-1-yl)-4-[[4-[(dimethylamino)methyl]phenyl]methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 71021279
2-(4-acetylpiperazin-1-yl)-4-[(1,5-dimethylpyrazol-3-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57499956
4-[[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile
CID 71021202
1-[4-[4-(benzylamino)quinazolin-2-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 25144877
2-(4-acetylpiperazin-1-yl)-4-[(2-methylquinolin-6-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431855
2-(4-acetylpiperazin-1-yl)-4-[(1-methylindol-5-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431922
2-(4-acetylpiperazin-1-yl)-4-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431822

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-6-propyl-4-(quinolin-4-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-6-propyl-4-(quinolin-4-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 68722357) is 2-(4-acetylpiperazin-1-yl)-6-propyl-4-(quinolin-4-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-6-propyl-4-(quinolin-4-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-6-propyl-4-(quinolin-4-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one is CCCN1Cc2c(NCc3ccnc4ccccc34)nc(N3CCN(C(C)=O)CC3)nc2C1=O.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-6-propyl-4-(quinolin-4-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The InChIKey is JAHGAQVAVGOGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-3-10-32-16-20-22(24(32)34)28-25(31-13-11-30(12-14-31)17(2)33)29-23(20)27-15-18-8-9-26-21-7-5-4-6-19(18)21/h4-9H,3,10-16H2,1-2H3,(H,27,28,29).
What are the key properties of 2-(4-acetylpiperazin-1-yl)-6-propyl-4-(quinolin-4-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one?
2-(4-acetylpiperazin-1-yl)-6-propyl-4-(quinolin-4-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 459.55 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-6-propyl-4-(quinolin-4-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 68722357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).