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

C20H15ClFN7O — CID 86711470

IUPAC4-amino-6-[1-[5-chloro-3-(5-cyano-3-pyridinyl)-4-fluoro-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile
SMILESCOc1c(C(C)Nc2ncnc(N)c2C#N)cc(Cl)c(F)c1-c1cncc(C#N)c1
InChIInChI=1S/C20H15ClFN7O/c1-10(29-20-14(6-24)19(25)27-9-28-20)13-4-15(21)17(22)16(18(13)30-2)12-3-11(5-23)7-26-8-12/h3-4,7-10H,1-2H3,(H3,25,27,28,29)
InChIKeyRYVODQGTYUBTFL-UHFFFAOYSA-N
MW423.84 g/mol
LogP3.84
Rot. Bonds5

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

4-amino-6-[1-[5-chloro-3-(5-cyano-3-pyridinyl)-4-fluoro-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 86711470) has the molecular formula C20H15ClFN7O and a molecular weight of 423.84 g/mol. Its IUPAC name is 4-amino-6-[1-[5-chloro-3-(5-cyano-3-pyridinyl)-4-fluoro-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[1-[5-chloro-3-(5-cyano-3-pyridinyl)-4-fluoro-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID86711470
Molecular FormulaC20H15ClFN7O
Molecular Weight423.84 g/mol
Exact Mass423.10
IUPAC Name4-amino-6-[1-[5-chloro-3-(5-cyano-3-pyridinyl)-4-fluoro-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile
SMILESCOc1c(C(C)Nc2ncnc(N)c2C#N)cc(Cl)c(F)c1-c1cncc(C#N)c1
InChIInChI=1S/C20H15ClFN7O/c1-10(29-20-14(6-24)19(25)27-9-28-20)13-4-15(21)17(22)16(18(13)30-2)12-3-11(5-23)7-26-8-12/h3-4,7-10H,1-2H3,(H3,25,27,28,29)
InChIKeyRYVODQGTYUBTFL-UHFFFAOYSA-N
XLogP3.84
TPSA133.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.84
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[1-[5-chloro-3-(5-cyano-3-pyridinyl)-4-fluoro-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[1-[5-chloro-3-(5-cyano-3-pyridinyl)-4-fluoro-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile (CID 86711470) is 4-amino-6-[1-[5-chloro-3-(5-cyano-3-pyridinyl)-4-fluoro-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[1-[5-chloro-3-(5-cyano-3-pyridinyl)-4-fluoro-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[1-[5-chloro-3-(5-cyano-3-pyridinyl)-4-fluoro-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile is COc1c(C(C)Nc2ncnc(N)c2C#N)cc(Cl)c(F)c1-c1cncc(C#N)c1.
What is the InChIKey of 4-amino-6-[1-[5-chloro-3-(5-cyano-3-pyridinyl)-4-fluoro-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is RYVODQGTYUBTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN7O/c1-10(29-20-14(6-24)19(25)27-9-28-20)13-4-15(21)17(22)16(18(13)30-2)12-3-11(5-23)7-26-8-12/h3-4,7-10H,1-2H3,(H3,25,27,28,29).
What are the key properties of 4-amino-6-[1-[5-chloro-3-(5-cyano-3-pyridinyl)-4-fluoro-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile?
4-amino-6-[1-[5-chloro-3-(5-cyano-3-pyridinyl)-4-fluoro-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 423.84 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[1-[5-chloro-3-(5-cyano-3-pyridinyl)-4-fluoro-2-methoxyphenyl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 86711470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).