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

C23H26N8OS — CID 70680234

IUPAC2-[3-(4-acetyl-1,4-diazepan-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile
SMILESCNc1nc(C)c(-c2nc(Nc3cccc(N4CCCN(C(C)=O)CC4)c3)ncc2C#N)s1
InChIInChI=1S/C23H26N8OS/c1-15-21(33-23(25-3)27-15)20-17(13-24)14-26-22(29-20)28-18-6-4-7-19(12-18)31-9-5-8-30(10-11-31)16(2)32/h4,6-7,12,14H,5,8-11H2,1-3H3,(H,25,27)(H,26,28,29)
InChIKeyDZHBFQMOLIUZMP-UHFFFAOYSA-N
MW462.58 g/mol
LogP3.62
Rot. Bonds5

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

2-[3-(4-acetyl-1,4-diazepan-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile (PubChem CID 70680234) has the molecular formula C23H26N8OS and a molecular weight of 462.58 g/mol. Its IUPAC name is 2-[3-(4-acetyl-1,4-diazepan-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[3-(4-acetyl-1,4-diazepan-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile
PubChem CID70680234
Molecular FormulaC23H26N8OS
Molecular Weight462.58 g/mol
Exact Mass462.20
IUPAC Name2-[3-(4-acetyl-1,4-diazepan-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile
SMILESCNc1nc(C)c(-c2nc(Nc3cccc(N4CCCN(C(C)=O)CC4)c3)ncc2C#N)s1
InChIInChI=1S/C23H26N8OS/c1-15-21(33-23(25-3)27-15)20-17(13-24)14-26-22(29-20)28-18-6-4-7-19(12-18)31-9-5-8-30(10-11-31)16(2)32/h4,6-7,12,14H,5,8-11H2,1-3H3,(H,25,27)(H,26,28,29)
InChIKeyDZHBFQMOLIUZMP-UHFFFAOYSA-N
XLogP3.62
TPSA110.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-acetyl-1,4-diazepan-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[3-(4-acetyl-1,4-diazepan-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile (CID 70680234) is 2-[3-(4-acetyl-1,4-diazepan-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[3-(4-acetyl-1,4-diazepan-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[3-(4-acetyl-1,4-diazepan-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile is CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCN(C(C)=O)CC4)c3)ncc2C#N)s1.
What is the InChIKey of 2-[3-(4-acetyl-1,4-diazepan-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile?
The InChIKey is DZHBFQMOLIUZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8OS/c1-15-21(33-23(25-3)27-15)20-17(13-24)14-26-22(29-20)28-18-6-4-7-19(12-18)31-9-5-8-30(10-11-31)16(2)32/h4,6-7,12,14H,5,8-11H2,1-3H3,(H,25,27)(H,26,28,29).
What are the key properties of 2-[3-(4-acetyl-1,4-diazepan-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile?
2-[3-(4-acetyl-1,4-diazepan-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile has a molecular weight of 462.58 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-acetyl-1,4-diazepan-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 70680234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).