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

C19H15ClF2N6O — CID 88961949

IUPAC4-amino-6-[2-[5-chloro-4-fluoro-3-(5-fluoro-3-pyridinyl)-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile
SMILESCOc1c(CCNc2ncnc(N)c2C#N)cc(Cl)c(F)c1-c1cncc(F)c1
InChIInChI=1S/C19H15ClF2N6O/c1-29-17-10(2-3-26-19-13(6-23)18(24)27-9-28-19)5-14(20)16(22)15(17)11-4-12(21)8-25-7-11/h4-5,7-9H,2-3H2,1H3,(H3,24,26,27,28)
InChIKeyTWSMHVJGIIAREO-UHFFFAOYSA-N
MW416.82 g/mol
LogP3.59
Rot. Bonds6

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

4-amino-6-[2-[5-chloro-4-fluoro-3-(5-fluoro-3-pyridinyl)-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 88961949) has the molecular formula C19H15ClF2N6O and a molecular weight of 416.82 g/mol. Its IUPAC name is 4-amino-6-[2-[5-chloro-4-fluoro-3-(5-fluoro-3-pyridinyl)-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[2-[5-chloro-4-fluoro-3-(5-fluoro-3-pyridinyl)-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID88961949
Molecular FormulaC19H15ClF2N6O
Molecular Weight416.82 g/mol
Exact Mass416.10
IUPAC Name4-amino-6-[2-[5-chloro-4-fluoro-3-(5-fluoro-3-pyridinyl)-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile
SMILESCOc1c(CCNc2ncnc(N)c2C#N)cc(Cl)c(F)c1-c1cncc(F)c1
InChIInChI=1S/C19H15ClF2N6O/c1-29-17-10(2-3-26-19-13(6-23)18(24)27-9-28-19)5-14(20)16(22)15(17)11-4-12(21)8-25-7-11/h4-5,7-9H,2-3H2,1H3,(H3,24,26,27,28)
InChIKeyTWSMHVJGIIAREO-UHFFFAOYSA-N
XLogP3.59
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.82
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[2-[5-chloro-4-fluoro-3-(5-fluoro-3-pyridinyl)-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[2-[5-chloro-4-fluoro-3-(5-fluoro-3-pyridinyl)-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile (CID 88961949) is 4-amino-6-[2-[5-chloro-4-fluoro-3-(5-fluoro-3-pyridinyl)-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[2-[5-chloro-4-fluoro-3-(5-fluoro-3-pyridinyl)-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[2-[5-chloro-4-fluoro-3-(5-fluoro-3-pyridinyl)-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile is COc1c(CCNc2ncnc(N)c2C#N)cc(Cl)c(F)c1-c1cncc(F)c1.
What is the InChIKey of 4-amino-6-[2-[5-chloro-4-fluoro-3-(5-fluoro-3-pyridinyl)-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is TWSMHVJGIIAREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF2N6O/c1-29-17-10(2-3-26-19-13(6-23)18(24)27-9-28-19)5-14(20)16(22)15(17)11-4-12(21)8-25-7-11/h4-5,7-9H,2-3H2,1H3,(H3,24,26,27,28).
What are the key properties of 4-amino-6-[2-[5-chloro-4-fluoro-3-(5-fluoro-3-pyridinyl)-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile?
4-amino-6-[2-[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 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[2-[5-chloro-4-fluoro-3-(5-fluoro-3-pyridinyl)-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 88961949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).