[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrido[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol

C24H27N7O4 — CID 137362681

About [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrido[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrido[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 137362681) has the molecular formula C24H27N7O4 and a molecular weight of 477.53 g/mol. Its IUPAC name is [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrido[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrido[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
• PubChem CID: 137362681
• Molecular Formula: C24H27N7O4
• Molecular Weight: 477.53 g/mol
• Exact Mass: 477.21
• IUPAC Name: [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrido[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
• SMILES: COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4cccnc4n3)c2)cc(OC)c1OC
• InChI: InChI=1S/C24H27N7O4/c1-33-18-10-16(11-19(34-2)21(18)35-3)30-12-20(26-14-30)27-24-28-22-17(7-4-8-25-22)23(29-24)31-9-5-6-15(31)13-32/h4,7-8,10-12,14-15,32H,5-6,9,13H2,1-3H3,(H,25,27,28,29)/t15-/m0/s1
• InChIKey: BUPRUHSSJOHSCP-HNNXBMFYSA-N
• XLogP: 2.94
• TPSA: 119.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.53
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrido[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?

The IUPAC name of [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrido[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (CID 137362681) is [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrido[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.

What is the SMILES notation for [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrido[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?

The canonical SMILES for [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrido[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4cccnc4n3)c2)cc(OC)c1OC.

What is the InChIKey of [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrido[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?

The InChIKey is BUPRUHSSJOHSCP-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H27N7O4/c1-33-18-10-16(11-19(34-2)21(18)35-3)30-12-20(26-14-30)27-24-28-22-17(7-4-8-25-22)23(29-24)31-9-5-6-15(31)13-32/h4,7-8,10-12,14-15,32H,5-6,9,13H2,1-3H3,(H,25,27,28,29)/t15-/m0/s1.

What are the key properties of [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrido[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?

[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrido[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 477.53 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrido[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 137362681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).