1-[4-[4-[(7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]propan-1-one

C24H32N6O — CID 58015757

IUPAC1-[4-[4-[(7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2ccc(Nc3ncc4ccn(C(CC)CC)c4n3)cc2)CC1
InChIInChI=1S/C24H32N6O/c1-4-20(5-2)30-12-11-18-17-25-24(27-23(18)30)26-19-7-9-21(10-8-19)28-13-15-29(16-14-28)22(31)6-3/h7-12,17,20H,4-6,13-16H2,1-3H3,(H,25,26,27)
InChIKeyHGFWIRLXCZGTKO-UHFFFAOYSA-N
MW420.56 g/mol
LogP4.59
Rot. Bonds7

About 1-[4-[4-[(7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]propan-1-one

1-[4-[4-[(7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]propan-1-one (PubChem CID 58015757) has the molecular formula C24H32N6O and a molecular weight of 420.56 g/mol. Its IUPAC name is 1-[4-[4-[(7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[4-[(7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]propan-1-one
PubChem CID58015757
Molecular FormulaC24H32N6O
Molecular Weight420.56 g/mol
Exact Mass420.26
IUPAC Name1-[4-[4-[(7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2ccc(Nc3ncc4ccn(C(CC)CC)c4n3)cc2)CC1
InChIInChI=1S/C24H32N6O/c1-4-20(5-2)30-12-11-18-17-25-24(27-23(18)30)26-19-7-9-21(10-8-19)28-13-15-29(16-14-28)22(31)6-3/h7-12,17,20H,4-6,13-16H2,1-3H3,(H,25,26,27)
InChIKeyHGFWIRLXCZGTKO-UHFFFAOYSA-N
XLogP4.59
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(cyclopentylamino)methyl]phenyl]-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-amine
CID 123787806
1-[4-[4-[(8-cyclopentyl-7-hydroxy-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]propan-1-one
CID 135550651
ethyl 2-[6-(4-piperidin-1-ylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 67003385
N-(4-methylphenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 58015796
1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 141476497
2-[4-(4-acetylpiperazin-1-yl)anilino]-8-[2-(4-prop-2-enoylpiperazin-1-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
CID 156511055
9-pentan-3-yl-2-(4-piperazin-1-ylanilino)-7H-purin-8-one
CID 58016031
benzene;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 159793843
N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
CID 153407157
2-amino-1-[4-[4-[(7-hydroxy-8-propan-2-yl-5,6-dihydroquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 135550662
8-(1-cyclohexylpropyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 18374893
7-(benzenesulfonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 171355489

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[4-[(7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]propan-1-one (CID 58015757) is 1-[4-[4-[(7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[4-[(7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[4-[(7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2ccc(Nc3ncc4ccn(C(CC)CC)c4n3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[(7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]propan-1-one?
The InChIKey is HGFWIRLXCZGTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O/c1-4-20(5-2)30-12-11-18-17-25-24(27-23(18)30)26-19-7-9-21(10-8-19)28-13-15-29(16-14-28)22(31)6-3/h7-12,17,20H,4-6,13-16H2,1-3H3,(H,25,26,27).
What are the key properties of 1-[4-[4-[(7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]propan-1-one?
1-[4-[4-[(7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]propan-1-one has a molecular weight of 420.56 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 58015757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).