[(3S)-piperidin-3-yl]methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate

C26H27N7O2S — CID 167676343

About [(3S)-piperidin-3-yl]methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate

[(3S)-piperidin-3-yl]methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate (PubChem CID 167676343) has the molecular formula C26H27N7O2S and a molecular weight of 501.62 g/mol. Its IUPAC name is [(3S)-piperidin-3-yl]methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [(3S)-piperidin-3-yl]methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate
• PubChem CID: 167676343
• Molecular Formula: C26H27N7O2S
• Molecular Weight: 501.62 g/mol
• Exact Mass: 501.19
• IUPAC Name: [(3S)-piperidin-3-yl]methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate
• SMILES: Cc1cccc(-c2nccc(Nc3ccnc(Cc4csc(C(=O)OC[C@H]5CCCNC5)c4)n3)n2)n1
• InChI: InChI=1S/C26H27N7O2S/c1-17-4-2-6-20(30-17)25-29-11-8-23(33-25)31-22-7-10-28-24(32-22)13-19-12-21(36-16-19)26(34)35-15-18-5-3-9-27-14-18/h2,4,6-8,10-12,16,18,27H,3,5,9,13-15H2,1H3,(H,28,29,31,32,33)/t18-/m0/s1
• InChIKey: UWHWTYZYSBXCPD-SFHVURJKSA-N
• XLogP: 4.19
• TPSA: 114.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.62
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(3S)-piperidin-3-yl]methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate?

The IUPAC name of [(3S)-piperidin-3-yl]methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate (CID 167676343) is [(3S)-piperidin-3-yl]methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate.

What is the SMILES notation for [(3S)-piperidin-3-yl]methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate?

The canonical SMILES for [(3S)-piperidin-3-yl]methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate is Cc1cccc(-c2nccc(Nc3ccnc(Cc4csc(C(=O)OC[C@H]5CCCNC5)c4)n3)n2)n1.

What is the InChIKey of [(3S)-piperidin-3-yl]methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate?

The InChIKey is UWHWTYZYSBXCPD-SFHVURJKSA-N. The full InChI is InChI=1S/C26H27N7O2S/c1-17-4-2-6-20(30-17)25-29-11-8-23(33-25)31-22-7-10-28-24(32-22)13-19-12-21(36-16-19)26(34)35-15-18-5-3-9-27-14-18/h2,4,6-8,10-12,16,18,27H,3,5,9,13-15H2,1H3,(H,28,29,31,32,33)/t18-/m0/s1.

What are the key properties of [(3S)-piperidin-3-yl]methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate?

[(3S)-piperidin-3-yl]methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate has a molecular weight of 501.62 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-piperidin-3-yl]methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 167676343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).