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

C21H24N8S — CID 71300299

IUPAC2-[3-(1,4-diazepan-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile
SMILESCNc1nc(C)c(-c2nc(Nc3cccc(N4CCCNCC4)c3)ncc2C#N)s1
InChIInChI=1S/C21H24N8S/c1-14-19(30-21(23-2)26-14)18-15(12-22)13-25-20(28-18)27-16-5-3-6-17(11-16)29-9-4-7-24-8-10-29/h3,5-6,11,13,24H,4,7-10H2,1-2H3,(H,23,26)(H,25,27,28)
InChIKeyBKOYUSKBPMSUBK-UHFFFAOYSA-N
MW420.55 g/mol
LogP3.37
Rot. Bonds5

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

2-[3-(1,4-diazepan-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile (PubChem CID 71300299) has the molecular formula C21H24N8S and a molecular weight of 420.55 g/mol. Its IUPAC name is 2-[3-(1,4-diazepan-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[3-(1,4-diazepan-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile
PubChem CID71300299
Molecular FormulaC21H24N8S
Molecular Weight420.55 g/mol
Exact Mass420.18
IUPAC Name2-[3-(1,4-diazepan-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile
SMILESCNc1nc(C)c(-c2nc(Nc3cccc(N4CCCNCC4)c3)ncc2C#N)s1
InChIInChI=1S/C21H24N8S/c1-14-19(30-21(23-2)26-14)18-15(12-22)13-25-20(28-18)27-16-5-3-6-17(11-16)29-9-4-7-24-8-10-29/h3,5-6,11,13,24H,4,7-10H2,1-2H3,(H,23,26)(H,25,27,28)
InChIKeyBKOYUSKBPMSUBK-UHFFFAOYSA-N
XLogP3.37
TPSA101.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(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-(1,4-diazepan-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile (CID 71300299) is 2-[3-(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-(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-(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(N4CCCNCC4)c3)ncc2C#N)s1.
What is the InChIKey of 2-[3-(1,4-diazepan-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile?
The InChIKey is BKOYUSKBPMSUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8S/c1-14-19(30-21(23-2)26-14)18-15(12-22)13-25-20(28-18)27-16-5-3-6-17(11-16)29-9-4-7-24-8-10-29/h3,5-6,11,13,24H,4,7-10H2,1-2H3,(H,23,26)(H,25,27,28).
What are the key properties of 2-[3-(1,4-diazepan-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile?
2-[3-(1,4-diazepan-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile has a molecular weight of 420.55 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,4-diazepan-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 71300299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).