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

C53H62N14O9 — CID 142498278

IUPAC[(2R)-1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]pyrrolidin-2-yl]-[[(2R)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methoxy]methanol
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@@H]4COC(O)[C@H]4CCCN4c4ccc5c(Nc6cn(-c7cc(OC)c(OC)c(OC)c7)cn6)nc(N6CCC[C@@H]6CO)nc5c4)c4cc[nH]c4n3)c2)cc(OC)c1OC
InChIInChI=1S/C53H62N14O9/c1-70-40-21-34(22-41(71-2)46(40)74-5)63-25-44(55-29-63)58-49-36-14-13-31(20-38(36)57-53(61-49)67-19-7-10-32(67)27-68)65-17-9-12-39(65)51(69)76-28-33-11-8-18-66(33)50-37-15-16-54-48(37)60-52(62-50)59-45-26-64(30-56-45)35-23-42(72-3)47(75-6)43(24-35)73-4/h13-16,20-26,29-30,32-33,39,51,68-69H,7-12,17-19,27-28H2,1-6H3,(H,57,58,61)(H2,54,59,60,62)/t32-,33-,39-,51?/m1/s1
InChIKeyHFPSNVCWQQBBFX-FCPVWPBZSA-N
MW1039.17 g/mol
LogP6.75
Rot. Bonds20

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

[(2R)-1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]pyrrolidin-2-yl]-[[(2R)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methoxy]methanol (PubChem CID 142498278) has the molecular formula C53H62N14O9 and a molecular weight of 1039.17 g/mol. Its IUPAC name is [(2R)-1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]pyrrolidin-2-yl]-[[(2R)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methoxy]methanol.

Molecular Properties

Compound Name[(2R)-1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]pyrrolidin-2-yl]-[[(2R)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methoxy]methanol
PubChem CID142498278
Molecular FormulaC53H62N14O9
Molecular Weight1039.17 g/mol
Exact Mass1038.48
IUPAC Name[(2R)-1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]pyrrolidin-2-yl]-[[(2R)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methoxy]methanol
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@@H]4COC(O)[C@H]4CCCN4c4ccc5c(Nc6cn(-c7cc(OC)c(OC)c(OC)c7)cn6)nc(N6CCC[C@@H]6CO)nc5c4)c4cc[nH]c4n3)c2)cc(OC)c1OC
InChIInChI=1S/C53H62N14O9/c1-70-40-21-34(22-41(71-2)46(40)74-5)63-25-44(55-29-63)58-49-36-14-13-31(20-38(36)57-53(61-49)67-19-7-10-32(67)27-68)65-17-9-12-39(65)51(69)76-28-33-11-8-18-66(33)50-37-15-16-54-48(37)60-52(62-50)59-45-26-64(30-56-45)35-23-42(72-3)47(75-6)43(24-35)73-4/h13-16,20-26,29-30,32-33,39,51,68-69H,7-12,17-19,27-28H2,1-6H3,(H,57,58,61)(H2,54,59,60,62)/t32-,33-,39-,51?/m1/s1
InChIKeyHFPSNVCWQQBBFX-FCPVWPBZSA-N
XLogP6.75
TPSA241.84 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.17
LogP ≤ 56.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Related Compounds

(S)-(1-(7-(pyrrolidin-1-ylmethyl)-4-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)quinazolin-2-yl)pyrrolidin-2-yl)methanol
CID 137363116
(S)-(1-(7-(piperazin-1-yl)-4-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)quinazolin-2-yl)pyrrolidin-2-yl)methanol
CID 137363118
(S)-(1-(7-(piperidin-1-yl)-4-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)quinazolin-2-yl)pyrrolidin-2-yl)methanol
CID 137363625
(S)-(1-(7-(4-methylpiperazin-1-yl)-4-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)quinazolin-2-yl)pyrrolidin-2-yl)methanol
CID 137363639
(S)-(1-(2-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)quinazolin-4-yl)pyrrolidin-2-yl)methanol
CID 142497993
(S)-(1-(4-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrrolidin-2-yl)methanol
CID 142498004
(R)-(1-(7-(4-methylpiperazin-1-yl)-4-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)quinazolin-2-yl)pyrrolidin-2-yl)methanol
CID 142498088
(S)-(1-(2-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl)methanol
CID 142498216
(R)-(1-(2-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl)methanol
CID 142498241
(R)-(1-(4-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)quinazolin-2-yl)pyrrolidin-2-yl)methanol
CID 142498381
(R)-(1-(4-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrrolidin-2-yl)methanol
CID 142498447
(S)-(1-(8-(piperidin-1-ylmethyl)-2-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)quinazolin-4-yl)pyrrolidin-2-yl)methanol
CID 142498514

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]pyrrolidin-2-yl]-[[(2R)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methoxy]methanol?
The IUPAC name of [(2R)-1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]pyrrolidin-2-yl]-[[(2R)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methoxy]methanol (CID 142498278) is [(2R)-1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]pyrrolidin-2-yl]-[[(2R)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methoxy]methanol.
What is the SMILES notation for [(2R)-1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]pyrrolidin-2-yl]-[[(2R)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methoxy]methanol?
The canonical SMILES for [(2R)-1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]pyrrolidin-2-yl]-[[(2R)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methoxy]methanol is COc1cc(-n2cnc(Nc3nc(N4CCC[C@@H]4COC(O)[C@H]4CCCN4c4ccc5c(Nc6cn(-c7cc(OC)c(OC)c(OC)c7)cn6)nc(N6CCC[C@@H]6CO)nc5c4)c4cc[nH]c4n3)c2)cc(OC)c1OC.
What is the InChIKey of [(2R)-1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]pyrrolidin-2-yl]-[[(2R)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methoxy]methanol?
The InChIKey is HFPSNVCWQQBBFX-FCPVWPBZSA-N. The full InChI is InChI=1S/C53H62N14O9/c1-70-40-21-34(22-41(71-2)46(40)74-5)63-25-44(55-29-63)58-49-36-14-13-31(20-38(36)57-53(61-49)67-19-7-10-32(67)27-68)65-17-9-12-39(65)51(69)76-28-33-11-8-18-66(33)50-37-15-16-54-48(37)60-52(62-50)59-45-26-64(30-56-45)35-23-42(72-3)47(75-6)43(24-35)73-4/h13-16,20-26,29-30,32-33,39,51,68-69H,7-12,17-19,27-28H2,1-6H3,(H,57,58,61)(H2,54,59,60,62)/t32-,33-,39-,51?/m1/s1.
What are the key properties of [(2R)-1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]pyrrolidin-2-yl]-[[(2R)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methoxy]methanol?
[(2R)-1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]pyrrolidin-2-yl]-[[(2R)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methoxy]methanol has a molecular weight of 1039.17 g/mol, XLogP of 6.75, 20 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]pyrrolidin-2-yl]-[[(2R)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methoxy]methanol is sourced from PubChem (CID 142498278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).