methyl (2S)-2-[[2-(1H-indazol-4-ylmethylamino)-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate

C24H25N7O4S — CID 70934740

About methyl (2S)-2-[[2-(1H-indazol-4-ylmethylamino)-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate

methyl (2S)-2-[[2-(1H-indazol-4-ylmethylamino)-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate (PubChem CID 70934740) has the molecular formula C24H25N7O4S and a molecular weight of 507.58 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(1H-indazol-4-ylmethylamino)-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[2-(1H-indazol-4-ylmethylamino)-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
• PubChem CID: 70934740
• Molecular Formula: C24H25N7O4S
• Molecular Weight: 507.58 g/mol
• Exact Mass: 507.17
• IUPAC Name: methyl (2S)-2-[[2-(1H-indazol-4-ylmethylamino)-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
• SMILES: COC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1c(C)nc(NCc2cccc3[nH]ncc23)nc1C
• InChI: InChI=1S/C24H25N7O4S/c1-13-20(22(33)30-18(23(34)35-3)12-25-21(32)19-8-5-9-36-19)14(2)29-24(28-13)26-10-15-6-4-7-17-16(15)11-27-31-17/h4-9,11,18H,10,12H2,1-3H3,(H,25,32)(H,27,31)(H,30,33)(H,26,28,29)/t18-/m0/s1
• InChIKey: PTLJLDLLGUGMIO-SFHVURJKSA-N
• XLogP: 2.34
• TPSA: 150.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.58
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(1H-indazol-4-ylmethylamino)-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate?

The IUPAC name of methyl (2S)-2-[[2-(1H-indazol-4-ylmethylamino)-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate (CID 70934740) is methyl (2S)-2-[[2-(1H-indazol-4-ylmethylamino)-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate.

What is the SMILES notation for methyl (2S)-2-[[2-(1H-indazol-4-ylmethylamino)-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate?

The canonical SMILES for methyl (2S)-2-[[2-(1H-indazol-4-ylmethylamino)-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate is COC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1c(C)nc(NCc2cccc3[nH]ncc23)nc1C.

What is the InChIKey of methyl (2S)-2-[[2-(1H-indazol-4-ylmethylamino)-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate?

The InChIKey is PTLJLDLLGUGMIO-SFHVURJKSA-N. The full InChI is InChI=1S/C24H25N7O4S/c1-13-20(22(33)30-18(23(34)35-3)12-25-21(32)19-8-5-9-36-19)14(2)29-24(28-13)26-10-15-6-4-7-17-16(15)11-27-31-17/h4-9,11,18H,10,12H2,1-3H3,(H,25,32)(H,27,31)(H,30,33)(H,26,28,29)/t18-/m0/s1.

What are the key properties of methyl (2S)-2-[[2-(1H-indazol-4-ylmethylamino)-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate?

methyl (2S)-2-[[2-(1H-indazol-4-ylmethylamino)-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate has a molecular weight of 507.58 g/mol, XLogP of 2.34, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[2-(1H-indazol-4-ylmethylamino)-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate is sourced from PubChem (CID 70934740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).