(2S)-1-[6-[(4-methylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide

C29H37N9O4S — CID 142498121

About (2S)-1-[6-[(4-methylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[6-[(4-methylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 142498121) has the molecular formula C29H37N9O4S and a molecular weight of 607.74 g/mol. Its IUPAC name is (2S)-1-[6-[(4-methylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[6-[(4-methylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 142498121
• Molecular Formula: C29H37N9O4S
• Molecular Weight: 607.74 g/mol
• Exact Mass: 607.27
• IUPAC Name: (2S)-1-[6-[(4-methylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
• SMILES: COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4sc(CN5CCN(C)CC5)cc34)c2)cc(OC)c1OC
• InChI: InChI=1S/C29H37N9O4S/c1-35-8-10-36(11-9-35)15-19-14-20-27(33-29(34-28(20)43-19)38-7-5-6-21(38)26(30)39)32-24-16-37(17-31-24)18-12-22(40-2)25(42-4)23(13-18)41-3/h12-14,16-17,21H,5-11,15H2,1-4H3,(H2,30,39)(H,32,33,34)/t21-/m0/s1
• InChIKey: DHRMXRNQEYLRQZ-NRFANRHFSA-N
• XLogP: 2.85
• TPSA: 136.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.74
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[6-[(4-methylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[6-[(4-methylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide (CID 142498121) is (2S)-1-[6-[(4-methylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[6-[(4-methylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[6-[(4-methylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4sc(CN5CCN(C)CC5)cc34)c2)cc(OC)c1OC.

What is the InChIKey of (2S)-1-[6-[(4-methylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is DHRMXRNQEYLRQZ-NRFANRHFSA-N. The full InChI is InChI=1S/C29H37N9O4S/c1-35-8-10-36(11-9-35)15-19-14-20-27(33-29(34-28(20)43-19)38-7-5-6-21(38)26(30)39)32-24-16-37(17-31-24)18-12-22(40-2)25(42-4)23(13-18)41-3/h12-14,16-17,21H,5-11,15H2,1-4H3,(H2,30,39)(H,32,33,34)/t21-/m0/s1.

What are the key properties of (2S)-1-[6-[(4-methylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[6-[(4-methylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 607.74 g/mol, XLogP of 2.85, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[6-[(4-methylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142498121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).