2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)-3-[1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one

C28H22FN7O — CID 78043004

IUPAC2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)-3-[1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
SMILESCC(Nc1ncnc2cccnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C28H22FN7O/c1-17(34-27-26-23(31-16-32-27)10-5-11-30-26)24-12-18-6-3-9-22(19-14-33-35(2)15-19)25(18)28(37)36(24)21-8-4-7-20(29)13-21/h3-17H,1-2H3,(H,31,32,34)
InChIKeySNBWOKUYALOFJQ-UHFFFAOYSA-N
MW491.53 g/mol
LogP5.04
Rot. Bonds5

About 2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)-3-[1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one

2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)-3-[1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one (PubChem CID 78043004) has the molecular formula C28H22FN7O and a molecular weight of 491.53 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)-3-[1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)-3-[1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
PubChem CID78043004
Molecular FormulaC28H22FN7O
Molecular Weight491.53 g/mol
Exact Mass491.19
IUPAC Name2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)-3-[1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
SMILESCC(Nc1ncnc2cccnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C28H22FN7O/c1-17(34-27-26-23(31-16-32-27)10-5-11-30-26)24-12-18-6-3-9-22(19-14-33-35(2)15-19)25(18)28(37)36(24)21-8-4-7-20(29)13-21/h3-17H,1-2H3,(H,31,32,34)
InChIKeySNBWOKUYALOFJQ-UHFFFAOYSA-N
XLogP5.04
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.53
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)-3-[1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one?
The IUPAC name of 2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)-3-[1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one (CID 78043004) is 2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)-3-[1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one.
What is the SMILES notation for 2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)-3-[1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one?
The canonical SMILES for 2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)-3-[1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one is CC(Nc1ncnc2cccnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1cccc(F)c1.
What is the InChIKey of 2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)-3-[1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one?
The InChIKey is SNBWOKUYALOFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN7O/c1-17(34-27-26-23(31-16-32-27)10-5-11-30-26)24-12-18-6-3-9-22(19-14-33-35(2)15-19)25(18)28(37)36(24)21-8-4-7-20(29)13-21/h3-17H,1-2H3,(H,31,32,34).
What are the key properties of 2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)-3-[1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one?
2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)-3-[1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 491.53 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)-3-[1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 78043004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).