2-amino-4-methyl-6-[1-(3-methyl-5-oxo-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethylamino]pyrimidine-5-carbonitrile

C22H20N6OS — CID 121314395

IUPAC2-amino-4-methyl-6-[1-(3-methyl-5-oxo-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethylamino]pyrimidine-5-carbonitrile
SMILESCc1nc(N)nc(NC(C)c2cc3scc(C)n3c(=O)c2-c2ccccc2)c1C#N
InChIInChI=1S/C22H20N6OS/c1-12-11-30-18-9-16(19(21(29)28(12)18)15-7-5-4-6-8-15)13(2)25-20-17(10-23)14(3)26-22(24)27-20/h4-9,11,13H,1-3H3,(H3,24,25,26,27)
InChIKeyNUYCHCBEWHGVIX-UHFFFAOYSA-N
MW416.51 g/mol
LogP4.06
Rot. Bonds4

About 2-amino-4-methyl-6-[1-(3-methyl-5-oxo-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethylamino]pyrimidine-5-carbonitrile

2-amino-4-methyl-6-[1-(3-methyl-5-oxo-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethylamino]pyrimidine-5-carbonitrile (PubChem CID 121314395) has the molecular formula C22H20N6OS and a molecular weight of 416.51 g/mol. Its IUPAC name is 2-amino-4-methyl-6-[1-(3-methyl-5-oxo-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-methyl-6-[1-(3-methyl-5-oxo-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethylamino]pyrimidine-5-carbonitrile
PubChem CID121314395
Molecular FormulaC22H20N6OS
Molecular Weight416.51 g/mol
Exact Mass416.14
IUPAC Name2-amino-4-methyl-6-[1-(3-methyl-5-oxo-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethylamino]pyrimidine-5-carbonitrile
SMILESCc1nc(N)nc(NC(C)c2cc3scc(C)n3c(=O)c2-c2ccccc2)c1C#N
InChIInChI=1S/C22H20N6OS/c1-12-11-30-18-9-16(19(21(29)28(12)18)15-7-5-4-6-8-15)13(2)25-20-17(10-23)14(3)26-22(24)27-20/h4-9,11,13H,1-3H3,(H3,24,25,26,27)
InChIKeyNUYCHCBEWHGVIX-UHFFFAOYSA-N
XLogP4.06
TPSA109.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methyl-6-[1-(3-methyl-5-oxo-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-methyl-6-[1-(3-methyl-5-oxo-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethylamino]pyrimidine-5-carbonitrile (CID 121314395) is 2-amino-4-methyl-6-[1-(3-methyl-5-oxo-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-methyl-6-[1-(3-methyl-5-oxo-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-methyl-6-[1-(3-methyl-5-oxo-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethylamino]pyrimidine-5-carbonitrile is Cc1nc(N)nc(NC(C)c2cc3scc(C)n3c(=O)c2-c2ccccc2)c1C#N.
What is the InChIKey of 2-amino-4-methyl-6-[1-(3-methyl-5-oxo-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is NUYCHCBEWHGVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6OS/c1-12-11-30-18-9-16(19(21(29)28(12)18)15-7-5-4-6-8-15)13(2)25-20-17(10-23)14(3)26-22(24)27-20/h4-9,11,13H,1-3H3,(H3,24,25,26,27).
What are the key properties of 2-amino-4-methyl-6-[1-(3-methyl-5-oxo-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethylamino]pyrimidine-5-carbonitrile?
2-amino-4-methyl-6-[1-(3-methyl-5-oxo-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 416.51 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methyl-6-[1-(3-methyl-5-oxo-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 121314395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).