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

C27H24ClFN6O — CID 118211171

IUPACN-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESCOc1ccc(C(Nc2ncnc3[nH]ncc23)c2cc(-c3cc(Cl)ccc3F)ncc2C(C)C)cc1
InChIInChI=1S/C27H24ClFN6O/c1-15(2)21-12-30-24(20-10-17(28)6-9-23(20)29)11-19(21)25(16-4-7-18(36-3)8-5-16)34-26-22-13-33-35-27(22)32-14-31-26/h4-15,25H,1-3H3,(H2,31,32,33,34,35)
InChIKeyFNPSHHZTBFIGQL-UHFFFAOYSA-N
MW502.98 g/mol
LogP6.54
Rot. Bonds7

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

N-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (PubChem CID 118211171) 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]-(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
PubChem CID118211171
Molecular FormulaC27H24ClFN6O
Molecular Weight502.98 g/mol
Exact Mass502.17
IUPAC NameN-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESCOc1ccc(C(Nc2ncnc3[nH]ncc23)c2cc(-c3cc(Cl)ccc3F)ncc2C(C)C)cc1
InChIInChI=1S/C27H24ClFN6O/c1-15(2)21-12-30-24(20-10-17(28)6-9-23(20)29)11-19(21)25(16-4-7-18(36-3)8-5-16)34-26-22-13-33-35-27(22)32-14-31-26/h4-15,25H,1-3H3,(H2,31,32,33,34,35)
InChIKeyFNPSHHZTBFIGQL-UHFFFAOYSA-N
XLogP6.54
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.98
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-N-(3-chlorophenyl)-3-N-[(4-methoxyphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
CID 5327838
N-(3-chlorophenyl)-3-(4-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 5327841
13-N-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-10-N-(pyridin-4-ylmethyl)-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaene-10,13-diamine
CID 9956576
N-(2,4-difluorophenyl)-3-(2-methoxy-5-(3-(4-methylpiperazin-1-yl)prop-1-ynyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 11634558
Pyrazolo[1,5-b]pyridazine deriv. 71
CID 6539413
5-(3-Fluoro-4-methoxyphenyl)-6-methyl-3-phenylpyrazolo[1,5-a]pyrimidine
CID 4435429
5-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 655783
2-(4-Methoxyphenyl)-6-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 754802
3-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
CID 1851747
N-{4-[5-chloro-7-(cyclopropylamino)-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-3-yl]-2-pyrimidinyl}-N-cyclopentylamine
CID 10277152
N-{4-[5-chloro-7-(cyclopentylamino)-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-3-yl]-2-pyrimidinyl}-N-cyclopentylamine
CID 10278790
7-Chloro-4-(6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline
CID 44223300

Frequently Asked Questions

What is the IUPAC name of N-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (CID 118211171) is N-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is COc1ccc(C(Nc2ncnc3[nH]ncc23)c2cc(-c3cc(Cl)ccc3F)ncc2C(C)C)cc1.
What is the InChIKey of N-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The InChIKey is FNPSHHZTBFIGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN6O/c1-15(2)21-12-30-24(20-10-17(28)6-9-23(20)29)11-19(21)25(16-4-7-18(36-3)8-5-16)34-26-22-13-33-35-27(22)32-14-31-26/h4-15,25H,1-3H3,(H2,31,32,33,34,35).
What are the key properties of N-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
N-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 502.98 g/mol, XLogP of 6.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118211171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).