[(2R)-1-[7-[(2R)-2-(hydroxymethyl)-3-[(2R)-2-(hydroxymethyl)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol

C53H62N14O9 — CID 142498290

About [(2R)-1-[7-[(2R)-2-(hydroxymethyl)-3-[(2R)-2-(hydroxymethyl)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol

[(2R)-1-[7-[(2R)-2-(hydroxymethyl)-3-[(2R)-2-(hydroxymethyl)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 142498290) has the molecular formula C53H62N14O9 and a molecular weight of 1039.17 g/mol. Its IUPAC name is [(2R)-1-[7-[(2R)-2-(hydroxymethyl)-3-[(2R)-2-(hydroxymethyl)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: [(2R)-1-[7-[(2R)-2-(hydroxymethyl)-3-[(2R)-2-(hydroxymethyl)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol
• PubChem CID: 142498290
• Molecular Formula: C53H62N14O9
• Molecular Weight: 1039.17 g/mol
• Exact Mass: 1038.48
• IUPAC Name: [(2R)-1-[7-[(2R)-2-(hydroxymethyl)-3-[(2R)-2-(hydroxymethyl)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol
• SMILES: COc1cc(-n2cnc(Nc3nc(N4CCC(C5CCN(c6ccc7c(Nc8cn(-c9cc(OC)c(OC)c(OC)c9)cn8)nc(N8CCC[C@@H]8CO)nc7c6)[C@H]5CO)[C@@H]4CO)c4cc[nH]c4n3)c2)cc(OC)c1OC
• InChI: InChI=1S/C53H62N14O9/c1-71-41-19-32(20-42(72-2)47(41)75-5)63-23-45(55-28-63)58-50-36-10-9-30(18-38(36)57-53(61-50)66-15-7-8-31(66)25-68)65-16-12-34(39(65)26-69)35-13-17-67(40(35)27-70)51-37-11-14-54-49(37)60-52(62-51)59-46-24-64(29-56-46)33-21-43(73-3)48(76-6)44(22-33)74-4/h9-11,14,18-24,28-29,31,34-35,39-40,68-70H,7-8,12-13,15-17,25-27H2,1-6H3,(H,57,58,61)(H2,54,59,60,62)/t31-,34?,35?,39+,40+/m1/s1
• InChIKey: MYWHBRJZKHXUGD-QKYMBTBYSA-N
• XLogP: 5.85
• TPSA: 252.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1039.17
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[7-[(2R)-2-(hydroxymethyl)-3-[(2R)-2-(hydroxymethyl)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol?

The IUPAC name of [(2R)-1-[7-[(2R)-2-(hydroxymethyl)-3-[(2R)-2-(hydroxymethyl)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol (CID 142498290) is [(2R)-1-[7-[(2R)-2-(hydroxymethyl)-3-[(2R)-2-(hydroxymethyl)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol.

What is the SMILES notation for [(2R)-1-[7-[(2R)-2-(hydroxymethyl)-3-[(2R)-2-(hydroxymethyl)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol?

The canonical SMILES for [(2R)-1-[7-[(2R)-2-(hydroxymethyl)-3-[(2R)-2-(hydroxymethyl)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc(N4CCC(C5CCN(c6ccc7c(Nc8cn(-c9cc(OC)c(OC)c(OC)c9)cn8)nc(N8CCC[C@@H]8CO)nc7c6)[C@H]5CO)[C@@H]4CO)c4cc[nH]c4n3)c2)cc(OC)c1OC.

What is the InChIKey of [(2R)-1-[7-[(2R)-2-(hydroxymethyl)-3-[(2R)-2-(hydroxymethyl)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol?

The InChIKey is MYWHBRJZKHXUGD-QKYMBTBYSA-N. The full InChI is InChI=1S/C53H62N14O9/c1-71-41-19-32(20-42(72-2)47(41)75-5)63-23-45(55-28-63)58-50-36-10-9-30(18-38(36)57-53(61-50)66-15-7-8-31(66)25-68)65-16-12-34(39(65)26-69)35-13-17-67(40(35)27-70)51-37-11-14-54-49(37)60-52(62-51)59-46-24-64(29-56-46)33-21-43(73-3)48(76-6)44(22-33)74-4/h9-11,14,18-24,28-29,31,34-35,39-40,68-70H,7-8,12-13,15-17,25-27H2,1-6H3,(H,57,58,61)(H2,54,59,60,62)/t31-,34?,35?,39+,40+/m1/s1.

What are the key properties of [(2R)-1-[7-[(2R)-2-(hydroxymethyl)-3-[(2R)-2-(hydroxymethyl)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol?

[(2R)-1-[7-[(2R)-2-(hydroxymethyl)-3-[(2R)-2-(hydroxymethyl)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 1039.17 g/mol, XLogP of 5.85, 19 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[7-[(2R)-2-(hydroxymethyl)-3-[(2R)-2-(hydroxymethyl)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 142498290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).