1-[4-[4-[(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone

C22H27N7O — CID 71244224

IUPAC1-[4-[4-[(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3nc(N)c4ccn(C5CCC5)c4n3)cc2)CC1
InChIInChI=1S/C22H27N7O/c1-15(30)27-11-13-28(14-12-27)17-7-5-16(6-8-17)24-22-25-20(23)19-9-10-29(21(19)26-22)18-3-2-4-18/h5-10,18H,2-4,11-14H2,1H3,(H3,23,24,25,26)
InChIKeyHZNSOAUHEZQTPF-UHFFFAOYSA-N
MW405.51 g/mol
LogP3.15
Rot. Bonds4

About 1-[4-[4-[(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 71244224) has the molecular formula C22H27N7O and a molecular weight of 405.51 g/mol. Its IUPAC name is 1-[4-[4-[(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
PubChem CID71244224
Molecular FormulaC22H27N7O
Molecular Weight405.51 g/mol
Exact Mass405.23
IUPAC Name1-[4-[4-[(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3nc(N)c4ccn(C5CCC5)c4n3)cc2)CC1
InChIInChI=1S/C22H27N7O/c1-15(30)27-11-13-28(14-12-27)17-7-5-16(6-8-17)24-22-25-20(23)19-9-10-29(21(19)26-22)18-3-2-4-18/h5-10,18H,2-4,11-14H2,1H3,(H3,23,24,25,26)
InChIKeyHZNSOAUHEZQTPF-UHFFFAOYSA-N
XLogP3.15
TPSA92.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

8-cyclohexyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-5-one
CID 91144575
1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 141476497
(3R)-3-[4-amino-2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylic acid
CID 175149986
1-[4-[4-[[4-(cyclobutylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 70657888
2-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 59381833
1-[4-[4-[(8-cyclopentyl-7-hydroxy-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 135550669
7-cyclopentyl-5-methyl-N-(4-piperidin-1-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 58015910
1-cyclopropyl-6-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-methylsulfonylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 68771850
1-[4-[4-[(6-piperidin-1-yl-7H-purin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 174686616
N-[4-[[9-cyclohexyl-2-(4-morpholin-4-ylanilino)purin-6-yl]amino]phenyl]acetamide
CID 117086882
N-[3-[6-amino-2-(4-morpholin-4-ylanilino)purin-9-yl]cyclohexyl]prop-2-enamide
CID 118420645
N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide
CID 2889550

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone (CID 71244224) is 1-[4-[4-[(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(Nc3nc(N)c4ccn(C5CCC5)c4n3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone?
The InChIKey is HZNSOAUHEZQTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O/c1-15(30)27-11-13-28(14-12-27)17-7-5-16(6-8-17)24-22-25-20(23)19-9-10-29(21(19)26-22)18-3-2-4-18/h5-10,18H,2-4,11-14H2,1H3,(H3,23,24,25,26).
What are the key properties of 1-[4-[4-[(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 405.51 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 71244224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).