(2S)-1-[7-[4-[[(2S)-2-(hydroxymethyl)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrido[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]phenyl]sulfonyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide

C54H57N15O10S — CID 142498608

About (2S)-1-[7-[4-[[(2S)-2-(hydroxymethyl)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrido[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]phenyl]sulfonyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide

(2S)-1-[7-[4-[[(2S)-2-(hydroxymethyl)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrido[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]phenyl]sulfonyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 142498608) has the molecular formula C54H57N15O10S and a molecular weight of 1108.21 g/mol. Its IUPAC name is (2S)-1-[7-[4-[[(2S)-2-(hydroxymethyl)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrido[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]phenyl]sulfonyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[7-[4-[[(2S)-2-(hydroxymethyl)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrido[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]phenyl]sulfonyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide
• PubChem CID: 142498608
• Molecular Formula: C54H57N15O10S
• Molecular Weight: 1108.21 g/mol
• Exact Mass: 1107.41
• IUPAC Name: (2S)-1-[7-[4-[[(2S)-2-(hydroxymethyl)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrido[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]phenyl]sulfonyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide
• SMILES: COc1cc(-n2cnc(Nc3nc(N4CCC(Cc5ccc(S(=O)(=O)n6ccc7c(N8CCC[C@H]8C(N)=O)nc(Nc8cn(-c9cc(OC)c(OC)c(OC)c9)cn8)nc76)cc5)[C@H]4CO)c4ncccc4n3)c2)cc(OC)c1OC
• InChI: InChI=1S/C54H57N15O10S/c1-74-40-22-33(23-41(75-2)47(40)78-5)65-26-44(57-29-65)60-53-59-37-9-7-17-56-46(37)52(64-53)68-19-15-32(39(68)28-70)21-31-11-13-35(14-12-31)80(72,73)69-20-16-36-50(67-18-8-10-38(67)49(55)71)62-54(63-51(36)69)61-45-27-66(30-58-45)34-24-42(76-3)48(79-6)43(25-34)77-4/h7,9,11-14,16-17,20,22-27,29-30,32,38-39,70H,8,10,15,18-19,21,28H2,1-6H3,(H2,55,71)(H,59,60,64)(H,61,62,63)/t32?,38-,39+/m0/s1
• InChIKey: OGJIANKIOHMDEN-CUGPLPETSA-N
• XLogP: 5.80
• TPSA: 288.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1108.21
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[7-[4-[[(2S)-2-(hydroxymethyl)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrido[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]phenyl]sulfonyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[7-[4-[[(2S)-2-(hydroxymethyl)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrido[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]phenyl]sulfonyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide (CID 142498608) is (2S)-1-[7-[4-[[(2S)-2-(hydroxymethyl)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrido[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]phenyl]sulfonyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[7-[4-[[(2S)-2-(hydroxymethyl)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrido[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]phenyl]sulfonyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[7-[4-[[(2S)-2-(hydroxymethyl)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrido[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]phenyl]sulfonyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide is COc1cc(-n2cnc(Nc3nc(N4CCC(Cc5ccc(S(=O)(=O)n6ccc7c(N8CCC[C@H]8C(N)=O)nc(Nc8cn(-c9cc(OC)c(OC)c(OC)c9)cn8)nc76)cc5)[C@H]4CO)c4ncccc4n3)c2)cc(OC)c1OC.

What is the InChIKey of (2S)-1-[7-[4-[[(2S)-2-(hydroxymethyl)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrido[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]phenyl]sulfonyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide?

The InChIKey is OGJIANKIOHMDEN-CUGPLPETSA-N. The full InChI is InChI=1S/C54H57N15O10S/c1-74-40-22-33(23-41(75-2)47(40)78-5)65-26-44(57-29-65)60-53-59-37-9-7-17-56-46(37)52(64-53)68-19-15-32(39(68)28-70)21-31-11-13-35(14-12-31)80(72,73)69-20-16-36-50(67-18-8-10-38(67)49(55)71)62-54(63-51(36)69)61-45-27-66(30-58-45)34-24-42(76-3)48(79-6)43(25-34)77-4/h7,9,11-14,16-17,20,22-27,29-30,32,38-39,70H,8,10,15,18-19,21,28H2,1-6H3,(H2,55,71)(H,59,60,64)(H,61,62,63)/t32?,38-,39+/m0/s1.

What are the key properties of (2S)-1-[7-[4-[[(2S)-2-(hydroxymethyl)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrido[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]phenyl]sulfonyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide?

(2S)-1-[7-[4-[[(2S)-2-(hydroxymethyl)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrido[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]phenyl]sulfonyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 1108.21 g/mol, XLogP of 5.80, 20 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[7-[4-[[(2S)-2-(hydroxymethyl)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrido[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]phenyl]sulfonyl-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142498608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).