4-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-(1H-indol-2-ylmethyl)piperazine-2-carboxamide

C26H25FN8O — CID 165406636

IUPAC4-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-(1H-indol-2-ylmethyl)piperazine-2-carboxamide
SMILESCc1ccc(-n2cc3c(N4CCNC(C(=O)NCc5cc6ccccc6[nH]5)C4)ncnc3n2)cc1F
InChIInChI=1S/C26H25FN8O/c1-16-6-7-19(11-21(16)27)35-13-20-24(33-35)30-15-31-25(20)34-9-8-28-23(14-34)26(36)29-12-18-10-17-4-2-3-5-22(17)32-18/h2-7,10-11,13,15,23,28,32H,8-9,12,14H2,1H3,(H,29,36)
InChIKeyZXSZPDXIEHHTKK-UHFFFAOYSA-N
MW484.54 g/mol
LogP2.84
Rot. Bonds5

About 4-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-(1H-indol-2-ylmethyl)piperazine-2-carboxamide

4-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-(1H-indol-2-ylmethyl)piperazine-2-carboxamide (PubChem CID 165406636) has the molecular formula C26H25FN8O and a molecular weight of 484.54 g/mol. Its IUPAC name is 4-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-(1H-indol-2-ylmethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name4-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-(1H-indol-2-ylmethyl)piperazine-2-carboxamide
PubChem CID165406636
Molecular FormulaC26H25FN8O
Molecular Weight484.54 g/mol
Exact Mass484.21
IUPAC Name4-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-(1H-indol-2-ylmethyl)piperazine-2-carboxamide
SMILESCc1ccc(-n2cc3c(N4CCNC(C(=O)NCc5cc6ccccc6[nH]5)C4)ncnc3n2)cc1F
InChIInChI=1S/C26H25FN8O/c1-16-6-7-19(11-21(16)27)35-13-20-24(33-35)30-15-31-25(20)34-9-8-28-23(14-34)26(36)29-12-18-10-17-4-2-3-5-22(17)32-18/h2-7,10-11,13,15,23,28,32H,8-9,12,14H2,1H3,(H,29,36)
InChIKeyZXSZPDXIEHHTKK-UHFFFAOYSA-N
XLogP2.84
TPSA103.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-(1H-indol-2-ylmethyl)piperazine-2-carboxamide?
The IUPAC name of 4-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-(1H-indol-2-ylmethyl)piperazine-2-carboxamide (CID 165406636) is 4-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-(1H-indol-2-ylmethyl)piperazine-2-carboxamide.
What is the SMILES notation for 4-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-(1H-indol-2-ylmethyl)piperazine-2-carboxamide?
The canonical SMILES for 4-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-(1H-indol-2-ylmethyl)piperazine-2-carboxamide is Cc1ccc(-n2cc3c(N4CCNC(C(=O)NCc5cc6ccccc6[nH]5)C4)ncnc3n2)cc1F.
What is the InChIKey of 4-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-(1H-indol-2-ylmethyl)piperazine-2-carboxamide?
The InChIKey is ZXSZPDXIEHHTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN8O/c1-16-6-7-19(11-21(16)27)35-13-20-24(33-35)30-15-31-25(20)34-9-8-28-23(14-34)26(36)29-12-18-10-17-4-2-3-5-22(17)32-18/h2-7,10-11,13,15,23,28,32H,8-9,12,14H2,1H3,(H,29,36).
What are the key properties of 4-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-(1H-indol-2-ylmethyl)piperazine-2-carboxamide?
4-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-(1H-indol-2-ylmethyl)piperazine-2-carboxamide has a molecular weight of 484.54 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-(1H-indol-2-ylmethyl)piperazine-2-carboxamide is sourced from PubChem (CID 165406636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).