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

C19H19ClN8O — CID 88961903

IUPAC4-amino-6-[1-[3-(2-aminopyrimidin-5-yl)-5-chloro-2-methoxy-4-methylphenyl]ethylamino]pyrimidine-5-carbonitrile
SMILESCOc1c(C(C)Nc2ncnc(N)c2C#N)cc(Cl)c(C)c1-c1cnc(N)nc1
InChIInChI=1S/C19H19ClN8O/c1-9-14(20)4-12(10(2)28-18-13(5-21)17(22)26-8-27-18)16(29-3)15(9)11-6-24-19(23)25-7-11/h4,6-8,10H,1-3H3,(H2,23,24,25)(H3,22,26,27,28)
InChIKeyGCZVIAGWEQDRQS-UHFFFAOYSA-N
MW410.87 g/mol
LogP3.11
Rot. Bonds5

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

4-amino-6-[1-[3-(2-aminopyrimidin-5-yl)-5-chloro-2-methoxy-4-methylphenyl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 88961903) has the molecular formula C19H19ClN8O and a molecular weight of 410.87 g/mol. Its IUPAC name is 4-amino-6-[1-[3-(2-aminopyrimidin-5-yl)-5-chloro-2-methoxy-4-methylphenyl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[1-[3-(2-aminopyrimidin-5-yl)-5-chloro-2-methoxy-4-methylphenyl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID88961903
Molecular FormulaC19H19ClN8O
Molecular Weight410.87 g/mol
Exact Mass410.14
IUPAC Name4-amino-6-[1-[3-(2-aminopyrimidin-5-yl)-5-chloro-2-methoxy-4-methylphenyl]ethylamino]pyrimidine-5-carbonitrile
SMILESCOc1c(C(C)Nc2ncnc(N)c2C#N)cc(Cl)c(C)c1-c1cnc(N)nc1
InChIInChI=1S/C19H19ClN8O/c1-9-14(20)4-12(10(2)28-18-13(5-21)17(22)26-8-27-18)16(29-3)15(9)11-6-24-19(23)25-7-11/h4,6-8,10H,1-3H3,(H2,23,24,25)(H3,22,26,27,28)
InChIKeyGCZVIAGWEQDRQS-UHFFFAOYSA-N
XLogP3.11
TPSA148.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.87
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[1-[3-(2-aminopyrimidin-5-yl)-5-chloro-2-methoxy-4-methylphenyl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[1-[3-(2-aminopyrimidin-5-yl)-5-chloro-2-methoxy-4-methylphenyl]ethylamino]pyrimidine-5-carbonitrile (CID 88961903) is 4-amino-6-[1-[3-(2-aminopyrimidin-5-yl)-5-chloro-2-methoxy-4-methylphenyl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[1-[3-(2-aminopyrimidin-5-yl)-5-chloro-2-methoxy-4-methylphenyl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[1-[3-(2-aminopyrimidin-5-yl)-5-chloro-2-methoxy-4-methylphenyl]ethylamino]pyrimidine-5-carbonitrile is COc1c(C(C)Nc2ncnc(N)c2C#N)cc(Cl)c(C)c1-c1cnc(N)nc1.
What is the InChIKey of 4-amino-6-[1-[3-(2-aminopyrimidin-5-yl)-5-chloro-2-methoxy-4-methylphenyl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is GCZVIAGWEQDRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN8O/c1-9-14(20)4-12(10(2)28-18-13(5-21)17(22)26-8-27-18)16(29-3)15(9)11-6-24-19(23)25-7-11/h4,6-8,10H,1-3H3,(H2,23,24,25)(H3,22,26,27,28).
What are the key properties of 4-amino-6-[1-[3-(2-aminopyrimidin-5-yl)-5-chloro-2-methoxy-4-methylphenyl]ethylamino]pyrimidine-5-carbonitrile?
4-amino-6-[1-[3-(2-aminopyrimidin-5-yl)-5-chloro-2-methoxy-4-methylphenyl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 410.87 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[1-[3-(2-aminopyrimidin-5-yl)-5-chloro-2-methoxy-4-methylphenyl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 88961903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).