N-ethyl-3-[4-(2-fluorophenoxy)cyclohexyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-c]pyridin-5-amine

C32H39FN6O — CID 138715281

IUPACN-ethyl-3-[4-(2-fluorophenoxy)cyclohexyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-c]pyridin-5-amine
SMILESCCNc1cc2c(C3CCC(Oc4ccccc4F)CC3)nn(-c3ccc(CN4CCN(C)CC4)cc3)c2cn1
InChIInChI=1S/C32H39FN6O/c1-3-34-31-20-27-29(21-35-31)39(25-12-8-23(9-13-25)22-38-18-16-37(2)17-19-38)36-32(27)24-10-14-26(15-11-24)40-30-7-5-4-6-28(30)33/h4-9,12-13,20-21,24,26H,3,10-11,14-19,22H2,1-2H3,(H,34,35)
InChIKeyVTQJYUWWQPFLDV-UHFFFAOYSA-N
MW542.70 g/mol
LogP5.84
Rot. Bonds8

About N-ethyl-3-[4-(2-fluorophenoxy)cyclohexyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-c]pyridin-5-amine

N-ethyl-3-[4-(2-fluorophenoxy)cyclohexyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-c]pyridin-5-amine (PubChem CID 138715281) has the molecular formula C32H39FN6O and a molecular weight of 542.70 g/mol. Its IUPAC name is N-ethyl-3-[4-(2-fluorophenoxy)cyclohexyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-c]pyridin-5-amine.

Molecular Properties

Compound NameN-ethyl-3-[4-(2-fluorophenoxy)cyclohexyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-c]pyridin-5-amine
PubChem CID138715281
Molecular FormulaC32H39FN6O
Molecular Weight542.70 g/mol
Exact Mass542.32
IUPAC NameN-ethyl-3-[4-(2-fluorophenoxy)cyclohexyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-c]pyridin-5-amine
SMILESCCNc1cc2c(C3CCC(Oc4ccccc4F)CC3)nn(-c3ccc(CN4CCN(C)CC4)cc3)c2cn1
InChIInChI=1S/C32H39FN6O/c1-3-34-31-20-27-29(21-35-31)39(25-12-8-23(9-13-25)22-38-18-16-37(2)17-19-38)36-32(27)24-10-14-26(15-11-24)40-30-7-5-4-6-28(30)33/h4-9,12-13,20-21,24,26H,3,10-11,14-19,22H2,1-2H3,(H,34,35)
InChIKeyVTQJYUWWQPFLDV-UHFFFAOYSA-N
XLogP5.84
TPSA58.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.70
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[4-(2-fluorophenoxy)cyclohexyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-c]pyridin-5-amine?
The IUPAC name of N-ethyl-3-[4-(2-fluorophenoxy)cyclohexyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-c]pyridin-5-amine (CID 138715281) is N-ethyl-3-[4-(2-fluorophenoxy)cyclohexyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-c]pyridin-5-amine.
What is the SMILES notation for N-ethyl-3-[4-(2-fluorophenoxy)cyclohexyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-c]pyridin-5-amine?
The canonical SMILES for N-ethyl-3-[4-(2-fluorophenoxy)cyclohexyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-c]pyridin-5-amine is CCNc1cc2c(C3CCC(Oc4ccccc4F)CC3)nn(-c3ccc(CN4CCN(C)CC4)cc3)c2cn1.
What is the InChIKey of N-ethyl-3-[4-(2-fluorophenoxy)cyclohexyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-c]pyridin-5-amine?
The InChIKey is VTQJYUWWQPFLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN6O/c1-3-34-31-20-27-29(21-35-31)39(25-12-8-23(9-13-25)22-38-18-16-37(2)17-19-38)36-32(27)24-10-14-26(15-11-24)40-30-7-5-4-6-28(30)33/h4-9,12-13,20-21,24,26H,3,10-11,14-19,22H2,1-2H3,(H,34,35).
What are the key properties of N-ethyl-3-[4-(2-fluorophenoxy)cyclohexyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-c]pyridin-5-amine?
N-ethyl-3-[4-(2-fluorophenoxy)cyclohexyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-c]pyridin-5-amine has a molecular weight of 542.70 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[4-(2-fluorophenoxy)cyclohexyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-c]pyridin-5-amine is sourced from PubChem (CID 138715281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).