4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[5-(piperazin-1-ylmethyl)thiophen-3-yl]pyrimidine-2,4-diamine

C23H25N9S — CID 166035922

About 4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[5-(piperazin-1-ylmethyl)thiophen-3-yl]pyrimidine-2,4-diamine

4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[5-(piperazin-1-ylmethyl)thiophen-3-yl]pyrimidine-2,4-diamine (PubChem CID 166035922) has the molecular formula C23H25N9S and a molecular weight of 459.58 g/mol. Its IUPAC name is 4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[5-(piperazin-1-ylmethyl)thiophen-3-yl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[5-(piperazin-1-ylmethyl)thiophen-3-yl]pyrimidine-2,4-diamine
• PubChem CID: 166035922
• Molecular Formula: C23H25N9S
• Molecular Weight: 459.58 g/mol
• Exact Mass: 459.20
• IUPAC Name: 4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[5-(piperazin-1-ylmethyl)thiophen-3-yl]pyrimidine-2,4-diamine
• SMILES: Cc1cccc(-c2nccc(Nc3ccnc(Nc4csc(CN5CCNCC5)c4)n3)n2)n1
• InChI: InChI=1S/C23H25N9S/c1-16-3-2-4-19(27-16)22-25-7-5-20(30-22)29-21-6-8-26-23(31-21)28-17-13-18(33-15-17)14-32-11-9-24-10-12-32/h2-8,13,15,24H,9-12,14H2,1H3,(H2,25,26,28,29,30,31)
• InChIKey: FVSDEVPYFNKVON-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 103.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.58
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[5-(piperazin-1-ylmethyl)thiophen-3-yl]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[5-(piperazin-1-ylmethyl)thiophen-3-yl]pyrimidine-2,4-diamine (CID 166035922) is 4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[5-(piperazin-1-ylmethyl)thiophen-3-yl]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[5-(piperazin-1-ylmethyl)thiophen-3-yl]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[5-(piperazin-1-ylmethyl)thiophen-3-yl]pyrimidine-2,4-diamine is Cc1cccc(-c2nccc(Nc3ccnc(Nc4csc(CN5CCNCC5)c4)n3)n2)n1.

What is the InChIKey of 4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[5-(piperazin-1-ylmethyl)thiophen-3-yl]pyrimidine-2,4-diamine?

The InChIKey is FVSDEVPYFNKVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N9S/c1-16-3-2-4-19(27-16)22-25-7-5-20(30-22)29-21-6-8-26-23(31-21)28-17-13-18(33-15-17)14-32-11-9-24-10-12-32/h2-8,13,15,24H,9-12,14H2,1H3,(H2,25,26,28,29,30,31).

What are the key properties of 4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[5-(piperazin-1-ylmethyl)thiophen-3-yl]pyrimidine-2,4-diamine?

4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[5-(piperazin-1-ylmethyl)thiophen-3-yl]pyrimidine-2,4-diamine has a molecular weight of 459.58 g/mol, XLogP of 3.59, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[5-(piperazin-1-ylmethyl)thiophen-3-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 166035922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).