2-benzyl-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine

C29H27ClFN7 — CID 42808324

IUPAC2-benzyl-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
SMILESNc1c2c(-c3cccc(F)c3)nc(N3CCN(Cc4ccc(Cl)cc4)CC3)nc2nn1Cc1ccccc1
InChIInChI=1S/C29H27ClFN7/c30-23-11-9-21(10-12-23)18-36-13-15-37(16-14-36)29-33-26(22-7-4-8-24(31)17-22)25-27(32)38(35-28(25)34-29)19-20-5-2-1-3-6-20/h1-12,17H,13-16,18-19,32H2
InChIKeyMKDTZQUZIVWSOH-UHFFFAOYSA-N
MW528.04 g/mol
LogP5.24
Rot. Bonds6

About 2-benzyl-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine

2-benzyl-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 42808324) has the molecular formula C29H27ClFN7 and a molecular weight of 528.04 g/mol. Its IUPAC name is 2-benzyl-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name2-benzyl-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID42808324
Molecular FormulaC29H27ClFN7
Molecular Weight528.04 g/mol
Exact Mass527.20
IUPAC Name2-benzyl-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
SMILESNc1c2c(-c3cccc(F)c3)nc(N3CCN(Cc4ccc(Cl)cc4)CC3)nc2nn1Cc1ccccc1
InChIInChI=1S/C29H27ClFN7/c30-23-11-9-21(10-12-23)18-36-13-15-37(16-14-36)29-33-26(22-7-4-8-24(31)17-22)25-27(32)38(35-28(25)34-29)19-20-5-2-1-3-6-20/h1-12,17H,13-16,18-19,32H2
InChIKeyMKDTZQUZIVWSOH-UHFFFAOYSA-N
XLogP5.24
TPSA76.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.04
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 2-benzyl-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine (CID 42808324) is 2-benzyl-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 2-benzyl-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 2-benzyl-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine is Nc1c2c(-c3cccc(F)c3)nc(N3CCN(Cc4ccc(Cl)cc4)CC3)nc2nn1Cc1ccccc1.
What is the InChIKey of 2-benzyl-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is MKDTZQUZIVWSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN7/c30-23-11-9-21(10-12-23)18-36-13-15-37(16-14-36)29-33-26(22-7-4-8-24(31)17-22)25-27(32)38(35-28(25)34-29)19-20-5-2-1-3-6-20/h1-12,17H,13-16,18-19,32H2.
What are the key properties of 2-benzyl-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine?
2-benzyl-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 528.04 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 42808324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).