[4-[3-amino-4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone

C27H26ClN7O4 — CID 42669150

IUPAC[4-[3-amino-4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
SMILESNc1c2c(-c3ccc4c(c3)OCO4)nc(N3CCN(C(=O)C4CCCO4)CC3)nc2nn1-c1ccc(Cl)cc1
InChIInChI=1S/C27H26ClN7O4/c28-17-4-6-18(7-5-17)35-24(29)22-23(16-3-8-19-21(14-16)39-15-38-19)30-27(31-25(22)32-35)34-11-9-33(10-12-34)26(36)20-2-1-13-37-20/h3-8,14,20H,1-2,9-13,15,29H2
InChIKeyHUPZNCCIIDKQOO-UHFFFAOYSA-N
MW548.00 g/mol
LogP3.27
Rot. Bonds4

About [4-[3-amino-4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone

[4-[3-amino-4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone (PubChem CID 42669150) has the molecular formula C27H26ClN7O4 and a molecular weight of 548.00 g/mol. Its IUPAC name is [4-[3-amino-4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[4-[3-amino-4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
PubChem CID42669150
Molecular FormulaC27H26ClN7O4
Molecular Weight548.00 g/mol
Exact Mass547.17
IUPAC Name[4-[3-amino-4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
SMILESNc1c2c(-c3ccc4c(c3)OCO4)nc(N3CCN(C(=O)C4CCCO4)CC3)nc2nn1-c1ccc(Cl)cc1
InChIInChI=1S/C27H26ClN7O4/c28-17-4-6-18(7-5-17)35-24(29)22-23(16-3-8-19-21(14-16)39-15-38-19)30-27(31-25(22)32-35)34-11-9-33(10-12-34)26(36)20-2-1-13-37-20/h3-8,14,20H,1-2,9-13,15,29H2
InChIKeyHUPZNCCIIDKQOO-UHFFFAOYSA-N
XLogP3.27
TPSA120.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.00
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
CID 42669152
[4-[3-amino-2-methyl-4-(4-propan-2-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 42669359
4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667376
4-(1,3-benzodioxol-5-yl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42808410
[4-[3-amino-2-benzyl-4-(2,4-difluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 42808291
[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 93077111
[4-(3,4-dichlorophenyl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 1247457
[4-(3,4-dichlorophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 2971476
N-(1,3-benzodioxol-5-yl)-4-[(2R)-oxolane-2-carbonyl]piperazine-1-carboxamide
CID 970148
2-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42807948
2,4-bis(4-fluorophenyl)-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667944
oxolan-2-yl-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113078894

Frequently Asked Questions

What is the IUPAC name of [4-[3-amino-4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [4-[3-amino-4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone (CID 42669150) is [4-[3-amino-4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [4-[3-amino-4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [4-[3-amino-4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone is Nc1c2c(-c3ccc4c(c3)OCO4)nc(N3CCN(C(=O)C4CCCO4)CC3)nc2nn1-c1ccc(Cl)cc1.
What is the InChIKey of [4-[3-amino-4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The InChIKey is HUPZNCCIIDKQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN7O4/c28-17-4-6-18(7-5-17)35-24(29)22-23(16-3-8-19-21(14-16)39-15-38-19)30-27(31-25(22)32-35)34-11-9-33(10-12-34)26(36)20-2-1-13-37-20/h3-8,14,20H,1-2,9-13,15,29H2.
What are the key properties of [4-[3-amino-4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone?
[4-[3-amino-4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone has a molecular weight of 548.00 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-amino-4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 42669150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).