4-N-[3-(2-methyl-1,3-thiazol-5-yl)phenyl]-5-pyrimidin-5-yl-2-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine

C27H22N10S — CID 25104655

About 4-N-[3-(2-methyl-1,3-thiazol-5-yl)phenyl]-5-pyrimidin-5-yl-2-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine

4-N-[3-(2-methyl-1,3-thiazol-5-yl)phenyl]-5-pyrimidin-5-yl-2-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 25104655) has the molecular formula C27H22N10S and a molecular weight of 518.61 g/mol. Its IUPAC name is 4-N-[3-(2-methyl-1,3-thiazol-5-yl)phenyl]-5-pyrimidin-5-yl-2-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[3-(2-methyl-1,3-thiazol-5-yl)phenyl]-5-pyrimidin-5-yl-2-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 25104655
• Molecular Formula: C27H22N10S
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.17
• IUPAC Name: 4-N-[3-(2-methyl-1,3-thiazol-5-yl)phenyl]-5-pyrimidin-5-yl-2-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine
• SMILES: Cc1ncc(-c2cccc(Nc3nc(Nc4ccc(Cn5cncn5)cc4)ncc3-c3cncnc3)c2)s1
• InChI: InChI=1S/C27H22N10S/c1-18-31-13-25(38-18)20-3-2-4-23(9-20)34-26-24(21-10-28-15-29-11-21)12-32-27(36-26)35-22-7-5-19(6-8-22)14-37-17-30-16-33-37/h2-13,15-17H,14H2,1H3,(H2,32,34,35,36)
• InChIKey: KDEPLLWOWGBHCF-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 119.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(2-methyl-1,3-thiazol-5-yl)phenyl]-5-pyrimidin-5-yl-2-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-[3-(2-methyl-1,3-thiazol-5-yl)phenyl]-5-pyrimidin-5-yl-2-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine (CID 25104655) is 4-N-[3-(2-methyl-1,3-thiazol-5-yl)phenyl]-5-pyrimidin-5-yl-2-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-[3-(2-methyl-1,3-thiazol-5-yl)phenyl]-5-pyrimidin-5-yl-2-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-[3-(2-methyl-1,3-thiazol-5-yl)phenyl]-5-pyrimidin-5-yl-2-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine is Cc1ncc(-c2cccc(Nc3nc(Nc4ccc(Cn5cncn5)cc4)ncc3-c3cncnc3)c2)s1.

What is the InChIKey of 4-N-[3-(2-methyl-1,3-thiazol-5-yl)phenyl]-5-pyrimidin-5-yl-2-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine?

The InChIKey is KDEPLLWOWGBHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N10S/c1-18-31-13-25(38-18)20-3-2-4-23(9-20)34-26-24(21-10-28-15-29-11-21)12-32-27(36-26)35-22-7-5-19(6-8-22)14-37-17-30-16-33-37/h2-13,15-17H,14H2,1H3,(H2,32,34,35,36).

What are the key properties of 4-N-[3-(2-methyl-1,3-thiazol-5-yl)phenyl]-5-pyrimidin-5-yl-2-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine?

4-N-[3-(2-methyl-1,3-thiazol-5-yl)phenyl]-5-pyrimidin-5-yl-2-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 518.61 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[3-(2-methyl-1,3-thiazol-5-yl)phenyl]-5-pyrimidin-5-yl-2-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 25104655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).