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

C27H22ClFN6O — CID 118211121

IUPACN-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESC=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ncnc2c1cnn2Cc1ccc(OC)cc1
InChIInChI=1S/C27H22ClFN6O/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/h4-13,15H,1,14H2,2-3H3,(H,30,31,32,34)
InChIKeyHUPJOWOBGMIZKD-UHFFFAOYSA-N
MW500.97 g/mol
LogP6.51
Rot. Bonds7

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

N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 118211121) has the molecular formula C27H22ClFN6O and a molecular weight of 500.97 g/mol. Its IUPAC name is N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-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-prop-1-en-2-yl-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID118211121
Molecular FormulaC27H22ClFN6O
Molecular Weight500.97 g/mol
Exact Mass500.15
IUPAC NameN-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESC=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ncnc2c1cnn2Cc1ccc(OC)cc1
InChIInChI=1S/C27H22ClFN6O/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/h4-13,15H,1,14H2,2-3H3,(H,30,31,32,34)
InChIKeyHUPJOWOBGMIZKD-UHFFFAOYSA-N
XLogP6.51
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.97
LogP ≤ 56.51
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-prop-1-en-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-prop-1-en-2-yl-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 118211121) is N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-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-prop-1-en-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-prop-1-en-2-yl-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is C=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ncnc2c1cnn2Cc1ccc(OC)cc1.
What is the InChIKey of N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is HUPJOWOBGMIZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN6O/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/h4-13,15H,1,14H2,2-3H3,(H,30,31,32,34).
What are the key properties of N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
N-[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 500.97 g/mol, XLogP of 6.51, 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-prop-1-en-2-yl-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118211121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).