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

C21H18ClN7O — CID 88961844

IUPAC4-amino-6-[1-[5-chloro-3-(5-cyano-3-pyridinyl)-2-methoxy-4-methylphenyl]ethylamino]pyrimidine-5-carbonitrile
SMILESCOc1c(C(C)Nc2ncnc(N)c2C#N)cc(Cl)c(C)c1-c1cncc(C#N)c1
InChIInChI=1S/C21H18ClN7O/c1-11-17(22)5-15(12(2)29-21-16(7-24)20(25)27-10-28-21)19(30-3)18(11)14-4-13(6-23)8-26-9-14/h4-5,8-10,12H,1-3H3,(H3,25,27,28,29)
InChIKeySVTHXLYAWGXNEC-UHFFFAOYSA-N
MW419.88 g/mol
LogP4.01
Rot. Bonds5

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

4-amino-6-[1-[5-chloro-3-(5-cyano-3-pyridinyl)-2-methoxy-4-methylphenyl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 88961844) has the molecular formula C21H18ClN7O and a molecular weight of 419.88 g/mol. Its IUPAC name is 4-amino-6-[1-[5-chloro-3-(5-cyano-3-pyridinyl)-2-methoxy-4-methylphenyl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[1-[5-chloro-3-(5-cyano-3-pyridinyl)-2-methoxy-4-methylphenyl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID88961844
Molecular FormulaC21H18ClN7O
Molecular Weight419.88 g/mol
Exact Mass419.13
IUPAC Name4-amino-6-[1-[5-chloro-3-(5-cyano-3-pyridinyl)-2-methoxy-4-methylphenyl]ethylamino]pyrimidine-5-carbonitrile
SMILESCOc1c(C(C)Nc2ncnc(N)c2C#N)cc(Cl)c(C)c1-c1cncc(C#N)c1
InChIInChI=1S/C21H18ClN7O/c1-11-17(22)5-15(12(2)29-21-16(7-24)20(25)27-10-28-21)19(30-3)18(11)14-4-13(6-23)8-26-9-14/h4-5,8-10,12H,1-3H3,(H3,25,27,28,29)
InChIKeySVTHXLYAWGXNEC-UHFFFAOYSA-N
XLogP4.01
TPSA133.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.88
LogP ≤ 54.01
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)-2-methoxy-4-methylphenyl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[1-[5-chloro-3-(5-cyano-3-pyridinyl)-2-methoxy-4-methylphenyl]ethylamino]pyrimidine-5-carbonitrile (CID 88961844) is 4-amino-6-[1-[5-chloro-3-(5-cyano-3-pyridinyl)-2-methoxy-4-methylphenyl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[1-[5-chloro-3-(5-cyano-3-pyridinyl)-2-methoxy-4-methylphenyl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[1-[5-chloro-3-(5-cyano-3-pyridinyl)-2-methoxy-4-methylphenyl]ethylamino]pyrimidine-5-carbonitrile is COc1c(C(C)Nc2ncnc(N)c2C#N)cc(Cl)c(C)c1-c1cncc(C#N)c1.
What is the InChIKey of 4-amino-6-[1-[5-chloro-3-(5-cyano-3-pyridinyl)-2-methoxy-4-methylphenyl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is SVTHXLYAWGXNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN7O/c1-11-17(22)5-15(12(2)29-21-16(7-24)20(25)27-10-28-21)19(30-3)18(11)14-4-13(6-23)8-26-9-14/h4-5,8-10,12H,1-3H3,(H3,25,27,28,29).
What are the key properties of 4-amino-6-[1-[5-chloro-3-(5-cyano-3-pyridinyl)-2-methoxy-4-methylphenyl]ethylamino]pyrimidine-5-carbonitrile?
4-amino-6-[1-[5-chloro-3-(5-cyano-3-pyridinyl)-2-methoxy-4-methylphenyl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 419.88 g/mol, XLogP of 4.01, 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)-2-methoxy-4-methylphenyl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 88961844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).