N-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

C27H24ClFN6O — CID 118211142

IUPACN-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(Cn2ncc3c(Nc4cc(-c5cc(Cl)ccc5F)ncc4C(C)C)ncnc32)cc1
InChIInChI=1S/C27H24ClFN6O/c1-16(2)21-12-30-24(20-10-18(28)6-9-23(20)29)11-25(21)34-26-22-13-33-35(27(22)32-15-31-26)14-17-4-7-19(36-3)8-5-17/h4-13,15-16H,14H2,1-3H3,(H,30,31,32,34)
InChIKeyCKODUGCWZCWIRZ-UHFFFAOYSA-N
MW502.98 g/mol
LogP6.60
Rot. Bonds7

About N-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

N-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 118211142) has the molecular formula C27H24ClFN6O and a molecular weight of 502.98 g/mol. Its IUPAC name is N-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID118211142
Molecular FormulaC27H24ClFN6O
Molecular Weight502.98 g/mol
Exact Mass502.17
IUPAC NameN-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(Cn2ncc3c(Nc4cc(-c5cc(Cl)ccc5F)ncc4C(C)C)ncnc32)cc1
InChIInChI=1S/C27H24ClFN6O/c1-16(2)21-12-30-24(20-10-18(28)6-9-23(20)29)11-25(21)34-26-22-13-33-35(27(22)32-15-31-26)14-17-4-7-19(36-3)8-5-17/h4-13,15-16H,14H2,1-3H3,(H,30,31,32,34)
InChIKeyCKODUGCWZCWIRZ-UHFFFAOYSA-N
XLogP6.60
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.98
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 118211142) is N-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is COc1ccc(Cn2ncc3c(Nc4cc(-c5cc(Cl)ccc5F)ncc4C(C)C)ncnc32)cc1.
What is the InChIKey of N-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is CKODUGCWZCWIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN6O/c1-16(2)21-12-30-24(20-10-18(28)6-9-23(20)29)11-25(21)34-26-22-13-33-35(27(22)32-15-31-26)14-17-4-7-19(36-3)8-5-17/h4-13,15-16H,14H2,1-3H3,(H,30,31,32,34).
What are the key properties of N-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
N-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 502.98 g/mol, XLogP of 6.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118211142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).