N-[(4S)-2,2-dimethyloxan-4-yl]-5-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide

C21H25N5O2S — CID 42398959

About N-[(4S)-2,2-dimethyloxan-4-yl]-5-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide

N-[(4S)-2,2-dimethyloxan-4-yl]-5-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 42398959) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[(4S)-2,2-dimethyloxan-4-yl]-5-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-[(4S)-2,2-dimethyloxan-4-yl]-5-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 42398959
• Molecular Formula: C21H25N5O2S
• Molecular Weight: 411.53 g/mol
• Exact Mass: 411.17
• IUPAC Name: N-[(4S)-2,2-dimethyloxan-4-yl]-5-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: Cc1c(C(=O)N[C@H]2CCOC(C)(C)C2)sc2ncnc(NCc3ccccn3)c12
• InChI: InChI=1S/C21H25N5O2S/c1-13-16-18(23-11-15-6-4-5-8-22-15)24-12-25-20(16)29-17(13)19(27)26-14-7-9-28-21(2,3)10-14/h4-6,8,12,14H,7,9-11H2,1-3H3,(H,26,27)(H,23,24,25)/t14-/m0/s1
• InChIKey: NYARJLCRGLWRQF-AWEZNQCLSA-N
• XLogP: 3.69
• TPSA: 89.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.53
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-2,2-dimethyloxan-4-yl]-5-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of N-[(4S)-2,2-dimethyloxan-4-yl]-5-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide (CID 42398959) is N-[(4S)-2,2-dimethyloxan-4-yl]-5-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for N-[(4S)-2,2-dimethyloxan-4-yl]-5-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for N-[(4S)-2,2-dimethyloxan-4-yl]-5-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)N[C@H]2CCOC(C)(C)C2)sc2ncnc(NCc3ccccn3)c12.

What is the InChIKey of N-[(4S)-2,2-dimethyloxan-4-yl]-5-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is NYARJLCRGLWRQF-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-13-16-18(23-11-15-6-4-5-8-22-15)24-12-25-20(16)29-17(13)19(27)26-14-7-9-28-21(2,3)10-14/h4-6,8,12,14H,7,9-11H2,1-3H3,(H,26,27)(H,23,24,25)/t14-/m0/s1.

What are the key properties of N-[(4S)-2,2-dimethyloxan-4-yl]-5-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide?

N-[(4S)-2,2-dimethyloxan-4-yl]-5-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S)-2,2-dimethyloxan-4-yl]-5-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 42398959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).