2-[3-(azepan-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile

C22H25N7S — CID 158555063

IUPAC2-[3-(azepan-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile
SMILESCNc1nc(C)c(-c2nc(Nc3cccc(N4CCCCCC4)c3)ncc2C#N)s1
InChIInChI=1S/C22H25N7S/c1-15-20(30-22(24-2)26-15)19-16(13-23)14-25-21(28-19)27-17-8-7-9-18(12-17)29-10-5-3-4-6-11-29/h7-9,12,14H,3-6,10-11H2,1-2H3,(H,24,26)(H,25,27,28)
InChIKeyHQELVOAHMYHJLJ-UHFFFAOYSA-N
MW419.56 g/mol
LogP4.95
Rot. Bonds5

About 2-[3-(azepan-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile

2-[3-(azepan-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile (PubChem CID 158555063) has the molecular formula C22H25N7S and a molecular weight of 419.56 g/mol. Its IUPAC name is 2-[3-(azepan-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[3-(azepan-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile
PubChem CID158555063
Molecular FormulaC22H25N7S
Molecular Weight419.56 g/mol
Exact Mass419.19
IUPAC Name2-[3-(azepan-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile
SMILESCNc1nc(C)c(-c2nc(Nc3cccc(N4CCCCCC4)c3)ncc2C#N)s1
InChIInChI=1S/C22H25N7S/c1-15-20(30-22(24-2)26-15)19-16(13-23)14-25-21(28-19)27-17-8-7-9-18(12-17)29-10-5-3-4-6-11-29/h7-9,12,14H,3-6,10-11H2,1-2H3,(H,24,26)(H,25,27,28)
InChIKeyHQELVOAHMYHJLJ-UHFFFAOYSA-N
XLogP4.95
TPSA89.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.56
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(azepan-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[3-(azepan-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile (CID 158555063) is 2-[3-(azepan-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[3-(azepan-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[3-(azepan-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile is CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCCCC4)c3)ncc2C#N)s1.
What is the InChIKey of 2-[3-(azepan-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile?
The InChIKey is HQELVOAHMYHJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7S/c1-15-20(30-22(24-2)26-15)19-16(13-23)14-25-21(28-19)27-17-8-7-9-18(12-17)29-10-5-3-4-6-11-29/h7-9,12,14H,3-6,10-11H2,1-2H3,(H,24,26)(H,25,27,28).
What are the key properties of 2-[3-(azepan-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile?
2-[3-(azepan-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile has a molecular weight of 419.56 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azepan-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 158555063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).