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

C27H22ClFN6O — CID 118211057

IUPACN-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESC=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1C(Nc1ncnc2[nH]ncc12)c1ccc(OC)cc1
InChIInChI=1S/C27H22ClFN6O/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/h4-14,25H,1H2,2-3H3,(H2,31,32,33,34,35)
InChIKeyQTEKCTZSAMBBSV-UHFFFAOYSA-N
MW500.97 g/mol
LogP6.45
Rot. Bonds7

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

N-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (PubChem CID 118211057) 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]-(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
PubChem CID118211057
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]-(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESC=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1C(Nc1ncnc2[nH]ncc12)c1ccc(OC)cc1
InChIInChI=1S/C27H22ClFN6O/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/h4-14,25H,1H2,2-3H3,(H2,31,32,33,34,35)
InChIKeyQTEKCTZSAMBBSV-UHFFFAOYSA-N
XLogP6.45
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.97
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]-(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (CID 118211057) is N-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-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-prop-1-en-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-prop-1-en-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is C=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1C(Nc1ncnc2[nH]ncc12)c1ccc(OC)cc1.
What is the InChIKey of N-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The InChIKey is QTEKCTZSAMBBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN6O/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/h4-14,25H,1H2,2-3H3,(H2,31,32,33,34,35).
What are the key properties of N-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
N-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 500.97 g/mol, XLogP of 6.45, 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-prop-1-en-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118211057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).