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

C29H34FN7 — CID 134327006

IUPAC3-[4-(4-ethylpiperazin-1-yl)phenyl]-5-(2-fluoro-6-methyl-4-piperidin-2-ylphenyl)-1H-pyrazolo[4,3-d]pyrimidine
SMILESCCN1CCN(c2ccc(-c3n[nH]c4cnc(-c5c(C)cc(C6CCCCN6)cc5F)nc34)cc2)CC1
InChIInChI=1S/C29H34FN7/c1-3-36-12-14-37(15-13-36)22-9-7-20(8-10-22)27-28-25(34-35-27)18-32-29(33-28)26-19(2)16-21(17-23(26)30)24-6-4-5-11-31-24/h7-10,16-18,24,31H,3-6,11-15H2,1-2H3,(H,34,35)
InChIKeyNKHQVKDKCKUBFC-UHFFFAOYSA-N
MW499.64 g/mol
LogP5.09
Rot. Bonds5

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

3-[4-(4-ethylpiperazin-1-yl)phenyl]-5-(2-fluoro-6-methyl-4-piperidin-2-ylphenyl)-1H-pyrazolo[4,3-d]pyrimidine (PubChem CID 134327006) has the molecular formula C29H34FN7 and a molecular weight of 499.64 g/mol. Its IUPAC name is 3-[4-(4-ethylpiperazin-1-yl)phenyl]-5-(2-fluoro-6-methyl-4-piperidin-2-ylphenyl)-1H-pyrazolo[4,3-d]pyrimidine.

Molecular Properties

Compound Name3-[4-(4-ethylpiperazin-1-yl)phenyl]-5-(2-fluoro-6-methyl-4-piperidin-2-ylphenyl)-1H-pyrazolo[4,3-d]pyrimidine
PubChem CID134327006
Molecular FormulaC29H34FN7
Molecular Weight499.64 g/mol
Exact Mass499.29
IUPAC Name3-[4-(4-ethylpiperazin-1-yl)phenyl]-5-(2-fluoro-6-methyl-4-piperidin-2-ylphenyl)-1H-pyrazolo[4,3-d]pyrimidine
SMILESCCN1CCN(c2ccc(-c3n[nH]c4cnc(-c5c(C)cc(C6CCCCN6)cc5F)nc34)cc2)CC1
InChIInChI=1S/C29H34FN7/c1-3-36-12-14-37(15-13-36)22-9-7-20(8-10-22)27-28-25(34-35-27)18-32-29(33-28)26-19(2)16-21(17-23(26)30)24-6-4-5-11-31-24/h7-10,16-18,24,31H,3-6,11-15H2,1-2H3,(H,34,35)
InChIKeyNKHQVKDKCKUBFC-UHFFFAOYSA-N
XLogP5.09
TPSA72.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.64
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]acetic acid
CID 155281171
1-(1-ethylpyrazol-4-yl)-5-(2-fluoro-6-methyl-4-piperidin-2-ylphenyl)pyrazolo[3,4-c]pyridine
CID 175820159
3-(4-cyclopropylphenyl)-5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidine
CID 134326602
3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(2-fluoro-6-methyl-4-piperidin-2-ylphenyl)-1H-indazole-6-carbonitrile
CID 166518872
8-fluoro-7-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]quinoline
CID 134326986
1-[4-[5-(2,6-difluoro-4-propylphenyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]piperidin-4-ol
CID 158943505
1-[5-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]-4-methylpiperidin-4-ol
CID 134326799
2-fluoro-3-methyl-5-[(2S)-piperidin-2-yl]pyridine
CID 55276215
1-[4-[5-[5-[2-fluoro-4-(methylaminomethyl)-6-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone
CID 134326859
2-(2,6-dioxopiperidin-3-yl)-5-[[2-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione
CID 155281237
5-[2-fluoro-4-pyrrolidin-2-yl-6-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine
CID 134328000
2-(2,6-dioxopiperidin-3-yl)-4-[[2-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl]amino]isoindole-1,3-dione
CID 155281348

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-ethylpiperazin-1-yl)phenyl]-5-(2-fluoro-6-methyl-4-piperidin-2-ylphenyl)-1H-pyrazolo[4,3-d]pyrimidine?
The IUPAC name of 3-[4-(4-ethylpiperazin-1-yl)phenyl]-5-(2-fluoro-6-methyl-4-piperidin-2-ylphenyl)-1H-pyrazolo[4,3-d]pyrimidine (CID 134327006) is 3-[4-(4-ethylpiperazin-1-yl)phenyl]-5-(2-fluoro-6-methyl-4-piperidin-2-ylphenyl)-1H-pyrazolo[4,3-d]pyrimidine.
What is the SMILES notation for 3-[4-(4-ethylpiperazin-1-yl)phenyl]-5-(2-fluoro-6-methyl-4-piperidin-2-ylphenyl)-1H-pyrazolo[4,3-d]pyrimidine?
The canonical SMILES for 3-[4-(4-ethylpiperazin-1-yl)phenyl]-5-(2-fluoro-6-methyl-4-piperidin-2-ylphenyl)-1H-pyrazolo[4,3-d]pyrimidine is CCN1CCN(c2ccc(-c3n[nH]c4cnc(-c5c(C)cc(C6CCCCN6)cc5F)nc34)cc2)CC1.
What is the InChIKey of 3-[4-(4-ethylpiperazin-1-yl)phenyl]-5-(2-fluoro-6-methyl-4-piperidin-2-ylphenyl)-1H-pyrazolo[4,3-d]pyrimidine?
The InChIKey is NKHQVKDKCKUBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN7/c1-3-36-12-14-37(15-13-36)22-9-7-20(8-10-22)27-28-25(34-35-27)18-32-29(33-28)26-19(2)16-21(17-23(26)30)24-6-4-5-11-31-24/h7-10,16-18,24,31H,3-6,11-15H2,1-2H3,(H,34,35).
What are the key properties of 3-[4-(4-ethylpiperazin-1-yl)phenyl]-5-(2-fluoro-6-methyl-4-piperidin-2-ylphenyl)-1H-pyrazolo[4,3-d]pyrimidine?
3-[4-(4-ethylpiperazin-1-yl)phenyl]-5-(2-fluoro-6-methyl-4-piperidin-2-ylphenyl)-1H-pyrazolo[4,3-d]pyrimidine has a molecular weight of 499.64 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-ethylpiperazin-1-yl)phenyl]-5-(2-fluoro-6-methyl-4-piperidin-2-ylphenyl)-1H-pyrazolo[4,3-d]pyrimidine is sourced from PubChem (CID 134327006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).