2-amino-4-[1-[2-(3-fluorophenyl)-8-(5-methoxy-3-pyridinyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile

C28H22FN7O2 — CID 78047048

IUPAC2-amino-4-[1-[2-(3-fluorophenyl)-8-(5-methoxy-3-pyridinyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCOc1cncc(-c2cccc3cc(C(C)Nc4nc(N)ncc4C#N)n(-c4cccc(F)c4)c(=O)c23)c1
InChIInChI=1S/C28H22FN7O2/c1-16(34-26-19(12-30)14-33-28(31)35-26)24-10-17-5-3-8-23(18-9-22(38-2)15-32-13-18)25(17)27(37)36(24)21-7-4-6-20(29)11-21/h3-11,13-16H,1-2H3,(H3,31,33,34,35)
InChIKeyNRXMWSGIZMFWCD-UHFFFAOYSA-N
MW507.53 g/mol
LogP4.62
Rot. Bonds6

About 2-amino-4-[1-[2-(3-fluorophenyl)-8-(5-methoxy-3-pyridinyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile

2-amino-4-[1-[2-(3-fluorophenyl)-8-(5-methoxy-3-pyridinyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 78047048) has the molecular formula C28H22FN7O2 and a molecular weight of 507.53 g/mol. Its IUPAC name is 2-amino-4-[1-[2-(3-fluorophenyl)-8-(5-methoxy-3-pyridinyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[1-[2-(3-fluorophenyl)-8-(5-methoxy-3-pyridinyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID78047048
Molecular FormulaC28H22FN7O2
Molecular Weight507.53 g/mol
Exact Mass507.18
IUPAC Name2-amino-4-[1-[2-(3-fluorophenyl)-8-(5-methoxy-3-pyridinyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCOc1cncc(-c2cccc3cc(C(C)Nc4nc(N)ncc4C#N)n(-c4cccc(F)c4)c(=O)c23)c1
InChIInChI=1S/C28H22FN7O2/c1-16(34-26-19(12-30)14-33-28(31)35-26)24-10-17-5-3-8-23(18-9-22(38-2)15-32-13-18)25(17)27(37)36(24)21-7-4-6-20(29)11-21/h3-11,13-16H,1-2H3,(H3,31,33,34,35)
InChIKeyNRXMWSGIZMFWCD-UHFFFAOYSA-N
XLogP4.62
TPSA131.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.53
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 24775005
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Sonidegib;LDE225; NVP-LDE 225
CID 53396339
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CID 3232760
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CID 3233285
Mcl-1 inhibitor 17
CID 9550319
2-[4-(2-Diethylamino-ethoxy)-phenylamino]-6-(2,6-dimethyl-phenyl)-5,8-dimethyl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 44390497
3-cyano-N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]benzamide
CID 44525937
N-(2-methoxyethyl)-4-[[6-(3-methoxy-4-pyridinyl)quinazolin-2-yl]amino]benzamide
CID 71584401

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1-[2-(3-fluorophenyl)-8-(5-methoxy-3-pyridinyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[1-[2-(3-fluorophenyl)-8-(5-methoxy-3-pyridinyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile (CID 78047048) is 2-amino-4-[1-[2-(3-fluorophenyl)-8-(5-methoxy-3-pyridinyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[1-[2-(3-fluorophenyl)-8-(5-methoxy-3-pyridinyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[1-[2-(3-fluorophenyl)-8-(5-methoxy-3-pyridinyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile is COc1cncc(-c2cccc3cc(C(C)Nc4nc(N)ncc4C#N)n(-c4cccc(F)c4)c(=O)c23)c1.
What is the InChIKey of 2-amino-4-[1-[2-(3-fluorophenyl)-8-(5-methoxy-3-pyridinyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is NRXMWSGIZMFWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN7O2/c1-16(34-26-19(12-30)14-33-28(31)35-26)24-10-17-5-3-8-23(18-9-22(38-2)15-32-13-18)25(17)27(37)36(24)21-7-4-6-20(29)11-21/h3-11,13-16H,1-2H3,(H3,31,33,34,35).
What are the key properties of 2-amino-4-[1-[2-(3-fluorophenyl)-8-(5-methoxy-3-pyridinyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
2-amino-4-[1-[2-(3-fluorophenyl)-8-(5-methoxy-3-pyridinyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 507.53 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[1-[2-(3-fluorophenyl)-8-(5-methoxy-3-pyridinyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 78047048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).