dipropan-2-yl (2S,4S)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioate

C25H33FN8O5S — CID 10650831

About dipropan-2-yl (2S,4S)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioate

dipropan-2-yl (2S,4S)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioate (PubChem CID 10650831) has the molecular formula C25H33FN8O5S and a molecular weight of 576.66 g/mol. Its IUPAC name is dipropan-2-yl (2S,4S)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioate.

Molecular Properties

• Compound Name: dipropan-2-yl (2S,4S)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioate
• PubChem CID: 10650831
• Molecular Formula: C25H33FN8O5S
• Molecular Weight: 576.66 g/mol
• Exact Mass: 576.23
• IUPAC Name: dipropan-2-yl (2S,4S)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioate
• SMILES: Cc1cc(C(=O)N[C@@H](C[C@H](F)C(=O)OC(C)C)C(=O)OC(C)C)sc1N(C)Cc1cnc2nc(N)nc(N)c2n1
• InChI: InChI=1S/C25H33FN8O5S/c1-11(2)38-23(36)15(26)8-16(24(37)39-12(3)4)31-21(35)17-7-13(5)22(40-17)34(6)10-14-9-29-20-18(30-14)19(27)32-25(28)33-20/h7,9,11-12,15-16H,8,10H2,1-6H3,(H,31,35)(H4,27,28,29,32,33)/t15-,16-/m0/s1
• InChIKey: AJCIYFQPTHDFJB-HOTGVXAUSA-N
• XLogP: 2.32
• TPSA: 188.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.66
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (2S,4S)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioate?

The IUPAC name of dipropan-2-yl (2S,4S)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioate (CID 10650831) is dipropan-2-yl (2S,4S)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioate.

What is the SMILES notation for dipropan-2-yl (2S,4S)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioate?

The canonical SMILES for dipropan-2-yl (2S,4S)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioate is Cc1cc(C(=O)N[C@@H](C[C@H](F)C(=O)OC(C)C)C(=O)OC(C)C)sc1N(C)Cc1cnc2nc(N)nc(N)c2n1.

What is the InChIKey of dipropan-2-yl (2S,4S)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioate?

The InChIKey is AJCIYFQPTHDFJB-HOTGVXAUSA-N. The full InChI is InChI=1S/C25H33FN8O5S/c1-11(2)38-23(36)15(26)8-16(24(37)39-12(3)4)31-21(35)17-7-13(5)22(40-17)34(6)10-14-9-29-20-18(30-14)19(27)32-25(28)33-20/h7,9,11-12,15-16H,8,10H2,1-6H3,(H,31,35)(H4,27,28,29,32,33)/t15-,16-/m0/s1.

What are the key properties of dipropan-2-yl (2S,4S)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioate?

dipropan-2-yl (2S,4S)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioate has a molecular weight of 576.66 g/mol, XLogP of 2.32, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dipropan-2-yl (2S,4S)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-4-methylthiophene-2-carbonyl]amino]-4-fluoropentanedioate is sourced from PubChem (CID 10650831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).