4-amino-6-[1-[5-chloro-4-fluoro-3-(5-fluoro-3-pyridinyl)-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile

C19H15ClF2N6O — CID 88961947

IUPAC4-amino-6-[1-[5-chloro-4-fluoro-3-(5-fluoro-3-pyridinyl)-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile
SMILESCOc1c(C(C)Nc2ncnc(N)c2C#N)cc(Cl)c(F)c1-c1cncc(F)c1
InChIInChI=1S/C19H15ClF2N6O/c1-9(28-19-13(5-23)18(24)26-8-27-19)12-4-14(20)16(22)15(17(12)29-2)10-3-11(21)7-25-6-10/h3-4,6-9H,1-2H3,(H3,24,26,27,28)
InChIKeyNONXFQMPUCRQOF-UHFFFAOYSA-N
MW416.82 g/mol
LogP4.11
Rot. Bonds5

About 4-amino-6-[1-[5-chloro-4-fluoro-3-(5-fluoro-3-pyridinyl)-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile

4-amino-6-[1-[5-chloro-4-fluoro-3-(5-fluoro-3-pyridinyl)-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 88961947) has the molecular formula C19H15ClF2N6O and a molecular weight of 416.82 g/mol. Its IUPAC name is 4-amino-6-[1-[5-chloro-4-fluoro-3-(5-fluoro-3-pyridinyl)-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[1-[5-chloro-4-fluoro-3-(5-fluoro-3-pyridinyl)-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID88961947
Molecular FormulaC19H15ClF2N6O
Molecular Weight416.82 g/mol
Exact Mass416.10
IUPAC Name4-amino-6-[1-[5-chloro-4-fluoro-3-(5-fluoro-3-pyridinyl)-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile
SMILESCOc1c(C(C)Nc2ncnc(N)c2C#N)cc(Cl)c(F)c1-c1cncc(F)c1
InChIInChI=1S/C19H15ClF2N6O/c1-9(28-19-13(5-23)18(24)26-8-27-19)12-4-14(20)16(22)15(17(12)29-2)10-3-11(21)7-25-6-10/h3-4,6-9H,1-2H3,(H3,24,26,27,28)
InChIKeyNONXFQMPUCRQOF-UHFFFAOYSA-N
XLogP4.11
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.82
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[1-[5-chloro-4-fluoro-3-(5-fluoro-3-pyridinyl)-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[1-[5-chloro-4-fluoro-3-(5-fluoro-3-pyridinyl)-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile (CID 88961947) is 4-amino-6-[1-[5-chloro-4-fluoro-3-(5-fluoro-3-pyridinyl)-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[1-[5-chloro-4-fluoro-3-(5-fluoro-3-pyridinyl)-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[1-[5-chloro-4-fluoro-3-(5-fluoro-3-pyridinyl)-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile is COc1c(C(C)Nc2ncnc(N)c2C#N)cc(Cl)c(F)c1-c1cncc(F)c1.
What is the InChIKey of 4-amino-6-[1-[5-chloro-4-fluoro-3-(5-fluoro-3-pyridinyl)-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is NONXFQMPUCRQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF2N6O/c1-9(28-19-13(5-23)18(24)26-8-27-19)12-4-14(20)16(22)15(17(12)29-2)10-3-11(21)7-25-6-10/h3-4,6-9H,1-2H3,(H3,24,26,27,28).
What are the key properties of 4-amino-6-[1-[5-chloro-4-fluoro-3-(5-fluoro-3-pyridinyl)-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile?
4-amino-6-[1-[5-chloro-4-fluoro-3-(5-fluoro-3-pyridinyl)-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 416.82 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[1-[5-chloro-4-fluoro-3-(5-fluoro-3-pyridinyl)-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 88961947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).