1-[4-[3-[4-amino-5-(3-amino-4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone

C22H26ClN7O — CID 162396659

IUPAC1-[4-[3-[4-amino-5-(3-amino-4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C2CC(n3cc(-c4ccc(Cl)c(N)c4)c4c(N)ncnc43)C2)CC1
InChIInChI=1S/C22H26ClN7O/c1-13(31)28-4-6-29(7-5-28)15-9-16(10-15)30-11-17(14-2-3-18(23)19(24)8-14)20-21(25)26-12-27-22(20)30/h2-3,8,11-12,15-16H,4-7,9-10,24H2,1H3,(H2,25,26,27)
InChIKeyYFVCYTODGMGPAD-UHFFFAOYSA-N
MW439.95 g/mol
LogP2.78
Rot. Bonds3

About 1-[4-[3-[4-amino-5-(3-amino-4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone

1-[4-[3-[4-amino-5-(3-amino-4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone (PubChem CID 162396659) has the molecular formula C22H26ClN7O and a molecular weight of 439.95 g/mol. Its IUPAC name is 1-[4-[3-[4-amino-5-(3-amino-4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[4-amino-5-(3-amino-4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone
PubChem CID162396659
Molecular FormulaC22H26ClN7O
Molecular Weight439.95 g/mol
Exact Mass439.19
IUPAC Name1-[4-[3-[4-amino-5-(3-amino-4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C2CC(n3cc(-c4ccc(Cl)c(N)c4)c4c(N)ncnc43)C2)CC1
InChIInChI=1S/C22H26ClN7O/c1-13(31)28-4-6-29(7-5-28)15-9-16(10-15)30-11-17(14-2-3-18(23)19(24)8-14)20-21(25)26-12-27-22(20)30/h2-3,8,11-12,15-16H,4-7,9-10,24H2,1H3,(H2,25,26,27)
InChIKeyYFVCYTODGMGPAD-UHFFFAOYSA-N
XLogP2.78
TPSA106.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.95
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-Amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 11675388
N-{5-[4-Amino-7-(Propan-2-Yl)-7h-Pyrrolo[2,3-D]pyrimidine-5-Carbonyl]pyridin-3-Yl}-2-(4-Chlorophenyl)acetamide
CID 124219454
(2S)-2-(4-chlorobenzyl)-3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-amine
CID 46870040
N-[1-[5-(3-Chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-piperidinyl]acetamide
CID 162366980
4-[2-(4-Chlorophenyl)-7-dimethylaminomethylimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-ylamine
CID 24745380
N-[5-(2-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-chlorophenyl)acetamide
CID 90683761
N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide
CID 118475723
2-(4-Chlorophenyl)-8-[(3s)-Piperidin-3-Ylamino]imidazo[1,2-C]pyrimidine-5-Carboxamide
CID 72188683
(R)-2-amino-1-(4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl)-3-(4-chlorophenyl)propan-1-one
CID 52941544
(R)-2-amino-3-(4-chlorophenyl)-1-(4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl)propan-1-one
CID 52942736
2-(4-chlorophenyl)-N-(3-pyridinyl)-3H-imidazo[4,5-b]pyridine-3-acetamide
CID 14390216
2-[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]-N-pyridin-4-ylacetamide
CID 14390374

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-amino-5-(3-amino-4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[4-amino-5-(3-amino-4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone (CID 162396659) is 1-[4-[3-[4-amino-5-(3-amino-4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[4-amino-5-(3-amino-4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[4-amino-5-(3-amino-4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C2CC(n3cc(-c4ccc(Cl)c(N)c4)c4c(N)ncnc43)C2)CC1.
What is the InChIKey of 1-[4-[3-[4-amino-5-(3-amino-4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone?
The InChIKey is YFVCYTODGMGPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN7O/c1-13(31)28-4-6-29(7-5-28)15-9-16(10-15)30-11-17(14-2-3-18(23)19(24)8-14)20-21(25)26-12-27-22(20)30/h2-3,8,11-12,15-16H,4-7,9-10,24H2,1H3,(H2,25,26,27).
What are the key properties of 1-[4-[3-[4-amino-5-(3-amino-4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone?
1-[4-[3-[4-amino-5-(3-amino-4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone has a molecular weight of 439.95 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-amino-5-(3-amino-4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 162396659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).