1-[3-[9-[1-[(2,6-dimethoxy-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]-2-[3-[9-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]ethane-1,2-diol

C57H66N14O7 — CID 91566027

IUPAC1-[3-[9-[1-[(2,6-dimethoxy-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]-2-[3-[9-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]ethane-1,2-diol
SMILESCOc1ccc(CN2CCC(n3cnc4c(N5CCOCC5)nc(-c5cccc(C(O)C(O)c6cccc(-c7nc(N8CCOCC8)c8ncn(C9CCN(Cc%10ccc(OC)nc%10OC)CC9)c8n7)c6)c5)nc43)CC2)cn1
InChIInChI=1S/C57H66N14O7/c1-74-45-12-10-37(32-58-45)33-66-18-14-43(15-19-66)70-35-59-47-53(68-22-26-77-27-23-68)62-51(64-55(47)70)40-8-4-6-38(30-40)49(72)50(73)39-7-5-9-41(31-39)52-63-54(69-24-28-78-29-25-69)48-56(65-52)71(36-60-48)44-16-20-67(21-17-44)34-42-11-13-46(75-2)61-57(42)76-3/h4-13,30-32,35-36,43-44,49-50,72-73H,14-29,33-34H2,1-3H3
InChIKeyHGNSPORYOVHURB-UHFFFAOYSA-N
MW1059.25 g/mol
LogP6.23
Rot. Bonds16

About 1-[3-[9-[1-[(2,6-dimethoxy-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]-2-[3-[9-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]ethane-1,2-diol

1-[3-[9-[1-[(2,6-dimethoxy-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]-2-[3-[9-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]ethane-1,2-diol (PubChem CID 91566027) has the molecular formula C57H66N14O7 and a molecular weight of 1059.25 g/mol. Its IUPAC name is 1-[3-[9-[1-[(2,6-dimethoxy-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]-2-[3-[9-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[3-[9-[1-[(2,6-dimethoxy-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]-2-[3-[9-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]ethane-1,2-diol
PubChem CID91566027
Molecular FormulaC57H66N14O7
Molecular Weight1059.25 g/mol
Exact Mass1058.52
IUPAC Name1-[3-[9-[1-[(2,6-dimethoxy-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]-2-[3-[9-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]ethane-1,2-diol
SMILESCOc1ccc(CN2CCC(n3cnc4c(N5CCOCC5)nc(-c5cccc(C(O)C(O)c6cccc(-c7nc(N8CCOCC8)c8ncn(C9CCN(Cc%10ccc(OC)nc%10OC)CC9)c8n7)c6)c5)nc43)CC2)cn1
InChIInChI=1S/C57H66N14O7/c1-74-45-12-10-37(32-58-45)33-66-18-14-43(15-19-66)70-35-59-47-53(68-22-26-77-27-23-68)62-51(64-55(47)70)40-8-4-6-38(30-40)49(72)50(73)39-7-5-9-41(31-39)52-63-54(69-24-28-78-29-25-69)48-56(65-52)71(36-60-48)44-16-20-67(21-17-44)34-42-11-13-46(75-2)61-57(42)76-3/h4-13,30-32,35-36,43-44,49-50,72-73H,14-29,33-34H2,1-3H3
InChIKeyHGNSPORYOVHURB-UHFFFAOYSA-N
XLogP6.23
TPSA212.55 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.25
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Analyze 1-[3-[9-[1-[(2,6-dimethoxy-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]-2-[3-[9-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]ethane-1,2-diol with MolForge

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Launch Full Analysis

Related Compounds

(3-(6-morpholino-9-(1-(pyridin-2-ylmethyl)piperidin-4-yl)-9H-purin-2-yl)phenyl)methanol
CID 25071518
3-(9-(1-((6-methoxypyridin-3-yl)methyl)piperidin-4-yl)-6-morpholino-9H-purin-2-yl)phenol
CID 25073385
3-(6-morpholino-9-(1-((6-morpholinopyridin-3-yl)methyl)piperidin-4-yl)-9H-purin-2-yl)phenol
CID 25073388
(3-(6-morpholino-9-(1-(4-(pyridin-4-yl)benzyl)piperidin-4-yl)-9H-purin-2-yl)phenyl)methanol
CID 46224766
(3-(9-(1-(4-(3-(dimethylamino)propoxy)benzyl)piperidin-4-yl)-6-morpholino-9H-purin-2-yl)phenyl)methanol
CID 46190736
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[4-[4-(6-methoxy-3-pyridinyl)phenyl]piperazin-1-yl]purin-9-yl]oxolane-3,4-diol
CID 155537423
1-[5-(6-Piperazin-1-yl-3-pyridinyl)-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-8-yl]piperidin-4-ol
CID 117728048
US10189840, Example 28
CID 122551658
US10189840, Example 10
CID 122551701
US10189840, Example 11
CID 122551703
US10189840, Example 17
CID 122551707
4-[5-[2-(4-Methylpiperazin-1-yl)pyrimidin-5-yl]-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-8-yl]morpholine
CID 123133255

Frequently Asked Questions

What is the IUPAC name of 1-[3-[9-[1-[(2,6-dimethoxy-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]-2-[3-[9-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]ethane-1,2-diol?
The IUPAC name of 1-[3-[9-[1-[(2,6-dimethoxy-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]-2-[3-[9-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]ethane-1,2-diol (CID 91566027) is 1-[3-[9-[1-[(2,6-dimethoxy-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]-2-[3-[9-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]ethane-1,2-diol.
What is the SMILES notation for 1-[3-[9-[1-[(2,6-dimethoxy-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]-2-[3-[9-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]ethane-1,2-diol?
The canonical SMILES for 1-[3-[9-[1-[(2,6-dimethoxy-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]-2-[3-[9-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]ethane-1,2-diol is COc1ccc(CN2CCC(n3cnc4c(N5CCOCC5)nc(-c5cccc(C(O)C(O)c6cccc(-c7nc(N8CCOCC8)c8ncn(C9CCN(Cc%10ccc(OC)nc%10OC)CC9)c8n7)c6)c5)nc43)CC2)cn1.
What is the InChIKey of 1-[3-[9-[1-[(2,6-dimethoxy-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]-2-[3-[9-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]ethane-1,2-diol?
The InChIKey is HGNSPORYOVHURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H66N14O7/c1-74-45-12-10-37(32-58-45)33-66-18-14-43(15-19-66)70-35-59-47-53(68-22-26-77-27-23-68)62-51(64-55(47)70)40-8-4-6-38(30-40)49(72)50(73)39-7-5-9-41(31-39)52-63-54(69-24-28-78-29-25-69)48-56(65-52)71(36-60-48)44-16-20-67(21-17-44)34-42-11-13-46(75-2)61-57(42)76-3/h4-13,30-32,35-36,43-44,49-50,72-73H,14-29,33-34H2,1-3H3.
What are the key properties of 1-[3-[9-[1-[(2,6-dimethoxy-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]-2-[3-[9-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]ethane-1,2-diol?
1-[3-[9-[1-[(2,6-dimethoxy-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]-2-[3-[9-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]ethane-1,2-diol has a molecular weight of 1059.25 g/mol, XLogP of 6.23, 16 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[9-[1-[(2,6-dimethoxy-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]-2-[3-[9-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]ethane-1,2-diol is sourced from PubChem (CID 91566027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).