4-(3-chloro-4-fluorophenyl)-2-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine

C21H20ClFN8 — CID 42669488

IUPAC4-(3-chloro-4-fluorophenyl)-2-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
SMILESCn1nc2nc(N3CCN(c4ccccn4)CC3)nc(-c3ccc(F)c(Cl)c3)c2c1N
InChIInChI=1S/C21H20ClFN8/c1-29-19(24)17-18(13-5-6-15(23)14(22)12-13)26-21(27-20(17)28-29)31-10-8-30(9-11-31)16-4-2-3-7-25-16/h2-7,12H,8-11,24H2,1H3
InChIKeySTVFAYDPWJJBDH-UHFFFAOYSA-N
MW438.90 g/mol
LogP3.13
Rot. Bonds3

About 4-(3-chloro-4-fluorophenyl)-2-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine

4-(3-chloro-4-fluorophenyl)-2-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 42669488) has the molecular formula C21H20ClFN8 and a molecular weight of 438.90 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-2-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-2-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID42669488
Molecular FormulaC21H20ClFN8
Molecular Weight438.90 g/mol
Exact Mass438.15
IUPAC Name4-(3-chloro-4-fluorophenyl)-2-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
SMILESCn1nc2nc(N3CCN(c4ccccn4)CC3)nc(-c3ccc(F)c(Cl)c3)c2c1N
InChIInChI=1S/C21H20ClFN8/c1-29-19(24)17-18(13-5-6-15(23)14(22)12-13)26-21(27-20(17)28-29)31-10-8-30(9-11-31)16-4-2-3-7-25-16/h2-7,12H,8-11,24H2,1H3
InChIKeySTVFAYDPWJJBDH-UHFFFAOYSA-N
XLogP3.13
TPSA88.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.90
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-2-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-2-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine (CID 42669488) is 4-(3-chloro-4-fluorophenyl)-2-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-2-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-2-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine is Cn1nc2nc(N3CCN(c4ccccn4)CC3)nc(-c3ccc(F)c(Cl)c3)c2c1N.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-2-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is STVFAYDPWJJBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN8/c1-29-19(24)17-18(13-5-6-15(23)14(22)12-13)26-21(27-20(17)28-29)31-10-8-30(9-11-31)16-4-2-3-7-25-16/h2-7,12H,8-11,24H2,1H3.
What are the key properties of 4-(3-chloro-4-fluorophenyl)-2-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine?
4-(3-chloro-4-fluorophenyl)-2-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 438.90 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-2-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 42669488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).