6-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]-N-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidine-4-carboxamide

C₂₁H₂₀N₆OS — CID 150752857

About 6-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]-N-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidine-4-carboxamide

6-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]-N-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidine-4-carboxamide (PubChem CID 150752857) has the molecular formula C₂₁H₂₀N₆OS and a molecular weight of 404.50 g/mol. Its IUPAC name is 6-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]-N-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]-N-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidine-4-carboxamide
• PubChem CID: 150752857
• Molecular Formula: C₂₁H₂₀N₆OS
• Molecular Weight: 404.50 g/mol
• Exact Mass: 404.14
• IUPAC Name: 6-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]-N-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidine-4-carboxamide
• SMILES: Cc1cc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)NCc3ccccn3)c2s1
• InChI: InChI=1S/C21H20N6OS/c1-13-10-17-19(29-13)18(20(28)24-12-16-7-3-4-9-23-16)27-21(26-17)25-14(2)15-6-5-8-22-11-15/h3-11,14H,12H2,1-2H3,(H,24,28)(H,25,26,27)/t14-/m0/s1
• InChIKey: JWFXEJTXXSQUCX-AWEZNQCLSA-N
• XLogP: 3.89
• TPSA: 92.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.50
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]-N-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidine-4-carboxamide?

The IUPAC name of 6-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]-N-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidine-4-carboxamide (CID 150752857) is 6-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]-N-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidine-4-carboxamide.

What is the SMILES notation for 6-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]-N-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidine-4-carboxamide?

The canonical SMILES for 6-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]-N-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidine-4-carboxamide is Cc1cc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)NCc3ccccn3)c2s1.

What is the InChIKey of 6-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]-N-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidine-4-carboxamide?

The InChIKey is JWFXEJTXXSQUCX-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20N6OS/c1-13-10-17-19(29-13)18(20(28)24-12-16-7-3-4-9-23-16)27-21(26-17)25-14(2)15-6-5-8-22-11-15/h3-11,14H,12H2,1-2H3,(H,24,28)(H,25,26,27)/t14-/m0/s1.

What are the key properties of 6-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]-N-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidine-4-carboxamide?

6-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]-N-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 404.50 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]-N-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 150752857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 150752857 — identifiers, structure, computed properties (public domain)

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