2-(4-chlorophenyl)-1-(2,4-diamino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone

C14H14ClN5O — CID 601264

IUPAC2-(4-chlorophenyl)-1-(2,4-diamino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone
SMILESNc1nc(N)c2c(n1)CN(C(=O)Cc1ccc(Cl)cc1)C2
InChIInChI=1S/C14H14ClN5O/c15-9-3-1-8(2-4-9)5-12(21)20-6-10-11(7-20)18-14(17)19-13(10)16/h1-4H,5-7H2,(H4,16,17,18,19)
InChIKeyLKHAZIDQZKKCJX-UHFFFAOYSA-N
MW303.75 g/mol
LogP1.38
Rot. Bonds2

About 2-(4-chlorophenyl)-1-(2,4-diamino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone

2-(4-chlorophenyl)-1-(2,4-diamino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone (PubChem CID 601264) has the molecular formula C14H14ClN5O and a molecular weight of 303.75 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-(2,4-diamino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-(2,4-diamino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone
PubChem CID601264
Molecular FormulaC14H14ClN5O
Molecular Weight303.75 g/mol
Exact Mass303.09
IUPAC Name2-(4-chlorophenyl)-1-(2,4-diamino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone
SMILESNc1nc(N)c2c(n1)CN(C(=O)Cc1ccc(Cl)cc1)C2
InChIInChI=1S/C14H14ClN5O/c15-9-3-1-8(2-4-9)5-12(21)20-6-10-11(7-20)18-14(17)19-13(10)16/h1-4H,5-7H2,(H4,16,17,18,19)
InChIKeyLKHAZIDQZKKCJX-UHFFFAOYSA-N
XLogP1.38
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(4-chlorophenyl)-1-(2,4-diamino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone 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

1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 110359111
1-[4-(aminooxymethyl)piperidin-1-yl]-2-(4-chlorophenyl)ethanone
CID 39382607
1-[2-(4-chlorophenyl)acetyl]pyrrolidin-3-one
CID 112536046
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenyl)ethanone;hydrochloride
CID 119934564
1-(3-aminopyrrolidin-1-yl)-2-(4-chlorophenyl)ethanone;hydrochloride
CID 119483085
2-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110359107
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110365515
3-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 119720809
2-(4-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 5163593
2-(4-chlorophenyl)-1-(3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)ethanone
CID 110872438
1-tert-butyl-4-[2-(4-chlorophenyl)acetyl]piperazin-2-one
CID 110873659
2-(4-chlorophenyl)-1-[4-(3,5-difluorobenzoyl)piperazin-1-yl]ethanone
CID 86996657

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-(2,4-diamino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-(2,4-diamino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone (CID 601264) is 2-(4-chlorophenyl)-1-(2,4-diamino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-(2,4-diamino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-(2,4-diamino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone is Nc1nc(N)c2c(n1)CN(C(=O)Cc1ccc(Cl)cc1)C2.
What is the InChIKey of 2-(4-chlorophenyl)-1-(2,4-diamino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone?
The InChIKey is LKHAZIDQZKKCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O/c15-9-3-1-8(2-4-9)5-12(21)20-6-10-11(7-20)18-14(17)19-13(10)16/h1-4H,5-7H2,(H4,16,17,18,19).
What are the key properties of 2-(4-chlorophenyl)-1-(2,4-diamino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone?
2-(4-chlorophenyl)-1-(2,4-diamino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone has a molecular weight of 303.75 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-(2,4-diamino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone is sourced from PubChem (CID 601264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).