4-[4-[4-(aminomethyl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylbenzamide

C21H26N8OS — CID 68868687

About 4-[4-[4-(aminomethyl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylbenzamide

4-[4-[4-(aminomethyl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylbenzamide (PubChem CID 68868687) has the molecular formula C21H26N8OS and a molecular weight of 438.56 g/mol. Its IUPAC name is 4-[4-[4-(aminomethyl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[4-(aminomethyl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylbenzamide
• PubChem CID: 68868687
• Molecular Formula: C21H26N8OS
• Molecular Weight: 438.56 g/mol
• Exact Mass: 438.20
• IUPAC Name: 4-[4-[4-(aminomethyl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylbenzamide
• SMILES: Cc1cc(Nc2cc(N3CCC(CN)CC3)nc(Sc3ccc(C(N)=O)cc3)n2)n[nH]1
• InChI: InChI=1S/C21H26N8OS/c1-13-10-18(28-27-13)24-17-11-19(29-8-6-14(12-22)7-9-29)26-21(25-17)31-16-4-2-15(3-5-16)20(23)30/h2-5,10-11,14H,6-9,12,22H2,1H3,(H2,23,30)(H2,24,25,26,27,28)
• InChIKey: IUBKKNJUCJLSEZ-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 138.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.56
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(aminomethyl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylbenzamide?

The IUPAC name of 4-[4-[4-(aminomethyl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylbenzamide (CID 68868687) is 4-[4-[4-(aminomethyl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylbenzamide.

What is the SMILES notation for 4-[4-[4-(aminomethyl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylbenzamide?

The canonical SMILES for 4-[4-[4-(aminomethyl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylbenzamide is Cc1cc(Nc2cc(N3CCC(CN)CC3)nc(Sc3ccc(C(N)=O)cc3)n2)n[nH]1.

What is the InChIKey of 4-[4-[4-(aminomethyl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylbenzamide?

The InChIKey is IUBKKNJUCJLSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8OS/c1-13-10-18(28-27-13)24-17-11-19(29-8-6-14(12-22)7-9-29)26-21(25-17)31-16-4-2-15(3-5-16)20(23)30/h2-5,10-11,14H,6-9,12,22H2,1H3,(H2,23,30)(H2,24,25,26,27,28).

What are the key properties of 4-[4-[4-(aminomethyl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylbenzamide?

4-[4-[4-(aminomethyl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylbenzamide has a molecular weight of 438.56 g/mol, XLogP of 2.68, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(aminomethyl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylbenzamide is sourced from PubChem (CID 68868687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).