1-[(1S)-1,2-dihydroacenaphthylen-1-yl]-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine

C27H25N7 — CID 24999961

IUPAC1-[(1S)-1,2-dihydroacenaphthylen-1-yl]-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESc1cc2c3c(cccc3c1)[C@@H](n1ncc3cnc(Nc4ccc(N5CCNCC5)cc4)nc31)C2
InChIInChI=1S/C27H25N7/c1-3-18-4-2-6-23-24(15-19(5-1)25(18)23)34-26-20(17-30-34)16-29-27(32-26)31-21-7-9-22(10-8-21)33-13-11-28-12-14-33/h1-10,16-17,24,28H,11-15H2,(H,29,31,32)/t24-/m0/s1
InChIKeyUSLFQACRTBOMHH-DEOSSOPVSA-N
MW447.55 g/mol
LogP4.28
Rot. Bonds4

About 1-[(1S)-1,2-dihydroacenaphthylen-1-yl]-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine

1-[(1S)-1,2-dihydroacenaphthylen-1-yl]-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 24999961) has the molecular formula C27H25N7 and a molecular weight of 447.55 g/mol. Its IUPAC name is 1-[(1S)-1,2-dihydroacenaphthylen-1-yl]-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name1-[(1S)-1,2-dihydroacenaphthylen-1-yl]-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID24999961
Molecular FormulaC27H25N7
Molecular Weight447.55 g/mol
Exact Mass447.22
IUPAC Name1-[(1S)-1,2-dihydroacenaphthylen-1-yl]-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESc1cc2c3c(cccc3c1)[C@@H](n1ncc3cnc(Nc4ccc(N5CCNCC5)cc4)nc31)C2
InChIInChI=1S/C27H25N7/c1-3-18-4-2-6-23-24(15-19(5-1)25(18)23)34-26-20(17-30-34)16-29-27(32-26)31-21-7-9-22(10-8-21)33-13-11-28-12-14-33/h1-10,16-17,24,28H,11-15H2,(H,29,31,32)/t24-/m0/s1
InChIKeyUSLFQACRTBOMHH-DEOSSOPVSA-N
XLogP4.28
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 54.28
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

1-cyclohexyl-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 59686636
1-(2,3-dihydro-1H-inden-1-yl)-N-phenylpyrazolo[3,4-d]pyrimidin-6-amine
CID 141212767
1-[(4-methoxyphenyl)methyl]-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 67003357
2-(4-piperazin-1-ylanilino)-8-(9H-xanthen-9-yl)pyrido[2,3-d]pyrimidin-7-one
CID 150363482
N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 82513989
N-[4-(4-methylpiperazin-1-yl)phenyl]-1-naphthalen-2-ylpyrazolo[3,4-d]pyrimidin-6-amine
CID 25000971
4-[[1-[(1S)-2,3-dihydro-1H-inden-1-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N'-hydroxybenzenecarboximidamide
CID 91453622
8-(2-adamantyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 151718666
3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 166545794
4-[[1-(2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]benzohydrazide
CID 25001911
1-cycloheptyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 24959348
8-cyclopentyl-6-fluoro-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 134135542

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1,2-dihydroacenaphthylen-1-yl]-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 1-[(1S)-1,2-dihydroacenaphthylen-1-yl]-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine (CID 24999961) is 1-[(1S)-1,2-dihydroacenaphthylen-1-yl]-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 1-[(1S)-1,2-dihydroacenaphthylen-1-yl]-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 1-[(1S)-1,2-dihydroacenaphthylen-1-yl]-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine is c1cc2c3c(cccc3c1)[C@@H](n1ncc3cnc(Nc4ccc(N5CCNCC5)cc4)nc31)C2.
What is the InChIKey of 1-[(1S)-1,2-dihydroacenaphthylen-1-yl]-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is USLFQACRTBOMHH-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H25N7/c1-3-18-4-2-6-23-24(15-19(5-1)25(18)23)34-26-20(17-30-34)16-29-27(32-26)31-21-7-9-22(10-8-21)33-13-11-28-12-14-33/h1-10,16-17,24,28H,11-15H2,(H,29,31,32)/t24-/m0/s1.
What are the key properties of 1-[(1S)-1,2-dihydroacenaphthylen-1-yl]-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine?
1-[(1S)-1,2-dihydroacenaphthylen-1-yl]-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 447.55 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1,2-dihydroacenaphthylen-1-yl]-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 24999961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).