5-(2-fluoro-6-methoxyphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazolo[4,3-d]pyrimidine

C24H25FN6O — CID 134327090

IUPAC5-(2-fluoro-6-methoxyphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazolo[4,3-d]pyrimidine
SMILESCOc1cccc(F)c1-c1ncc2[nH]nc(-c3ccc(CN4CCN(C)CC4)cc3)c2n1
InChIInChI=1S/C24H25FN6O/c1-30-10-12-31(13-11-30)15-16-6-8-17(9-7-16)22-23-19(28-29-22)14-26-24(27-23)21-18(25)4-3-5-20(21)32-2/h3-9,14H,10-13,15H2,1-2H3,(H,28,29)
InChIKeyBTQSRTGYDCKOAM-UHFFFAOYSA-N
MW432.50 g/mol
LogP3.58
Rot. Bonds5

About 5-(2-fluoro-6-methoxyphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazolo[4,3-d]pyrimidine

5-(2-fluoro-6-methoxyphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazolo[4,3-d]pyrimidine (PubChem CID 134327090) has the molecular formula C24H25FN6O and a molecular weight of 432.50 g/mol. Its IUPAC name is 5-(2-fluoro-6-methoxyphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazolo[4,3-d]pyrimidine.

Molecular Properties

Compound Name5-(2-fluoro-6-methoxyphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazolo[4,3-d]pyrimidine
PubChem CID134327090
Molecular FormulaC24H25FN6O
Molecular Weight432.50 g/mol
Exact Mass432.21
IUPAC Name5-(2-fluoro-6-methoxyphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazolo[4,3-d]pyrimidine
SMILESCOc1cccc(F)c1-c1ncc2[nH]nc(-c3ccc(CN4CCN(C)CC4)cc3)c2n1
InChIInChI=1S/C24H25FN6O/c1-30-10-12-31(13-11-30)15-16-6-8-17(9-7-16)22-23-19(28-29-22)14-26-24(27-23)21-18(25)4-3-5-20(21)32-2/h3-9,14H,10-13,15H2,1-2H3,(H,28,29)
InChIKeyBTQSRTGYDCKOAM-UHFFFAOYSA-N
XLogP3.58
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-6-methoxyphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazolo[4,3-d]pyrimidine?
The IUPAC name of 5-(2-fluoro-6-methoxyphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazolo[4,3-d]pyrimidine (CID 134327090) is 5-(2-fluoro-6-methoxyphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazolo[4,3-d]pyrimidine.
What is the SMILES notation for 5-(2-fluoro-6-methoxyphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazolo[4,3-d]pyrimidine?
The canonical SMILES for 5-(2-fluoro-6-methoxyphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazolo[4,3-d]pyrimidine is COc1cccc(F)c1-c1ncc2[nH]nc(-c3ccc(CN4CCN(C)CC4)cc3)c2n1.
What is the InChIKey of 5-(2-fluoro-6-methoxyphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazolo[4,3-d]pyrimidine?
The InChIKey is BTQSRTGYDCKOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O/c1-30-10-12-31(13-11-30)15-16-6-8-17(9-7-16)22-23-19(28-29-22)14-26-24(27-23)21-18(25)4-3-5-20(21)32-2/h3-9,14H,10-13,15H2,1-2H3,(H,28,29).
What are the key properties of 5-(2-fluoro-6-methoxyphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazolo[4,3-d]pyrimidine?
5-(2-fluoro-6-methoxyphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazolo[4,3-d]pyrimidine has a molecular weight of 432.50 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-6-methoxyphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazolo[4,3-d]pyrimidine is sourced from PubChem (CID 134327090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).