1-[6-chloro-1-[5-(hydroxymethyl)oxolan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-1'-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]spiro[azetidine-3,3'-pyrrolo[3,2-c]pyridine]-2'-one

C30H36ClN7O7 — CID 170719369

IUPAC1-[6-chloro-1-[5-(hydroxymethyl)oxolan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-1'-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]spiro[azetidine-3,3'-pyrrolo[3,2-c]pyridine]-2'-one
SMILESC#CCOCCOCCOCCOCCN1C(=O)C2(CN(c3nc(Cl)nc4c3cnn4C3CCC(CO)O3)C2)c2cnccc21
InChIInChI=1S/C30H36ClN7O7/c1-2-8-41-10-12-43-14-15-44-13-11-42-9-7-37-24-5-6-32-17-23(24)30(28(37)40)19-36(20-30)26-22-16-33-38(27(22)35-29(31)34-26)25-4-3-21(18-39)45-25/h1,5-6,16-17,21,25,39H,3-4,7-15,18-20H2
InChIKeyPCHBYVBNBZZJDG-UHFFFAOYSA-N
MW642.11 g/mol
LogP1.35
Rot. Bonds16

About 1-[6-chloro-1-[5-(hydroxymethyl)oxolan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-1'-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]spiro[azetidine-3,3'-pyrrolo[3,2-c]pyridine]-2'-one

1-[6-chloro-1-[5-(hydroxymethyl)oxolan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-1'-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]spiro[azetidine-3,3'-pyrrolo[3,2-c]pyridine]-2'-one (PubChem CID 170719369) has the molecular formula C30H36ClN7O7 and a molecular weight of 642.11 g/mol. Its IUPAC name is 1-[6-chloro-1-[5-(hydroxymethyl)oxolan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-1'-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]spiro[azetidine-3,3'-pyrrolo[3,2-c]pyridine]-2'-one.

Molecular Properties

Compound Name1-[6-chloro-1-[5-(hydroxymethyl)oxolan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-1'-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]spiro[azetidine-3,3'-pyrrolo[3,2-c]pyridine]-2'-one
PubChem CID170719369
Molecular FormulaC30H36ClN7O7
Molecular Weight642.11 g/mol
Exact Mass641.24
IUPAC Name1-[6-chloro-1-[5-(hydroxymethyl)oxolan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-1'-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]spiro[azetidine-3,3'-pyrrolo[3,2-c]pyridine]-2'-one
SMILESC#CCOCCOCCOCCOCCN1C(=O)C2(CN(c3nc(Cl)nc4c3cnn4C3CCC(CO)O3)C2)c2cnccc21
InChIInChI=1S/C30H36ClN7O7/c1-2-8-41-10-12-43-14-15-44-13-11-42-9-7-37-24-5-6-32-17-23(24)30(28(37)40)19-36(20-30)26-22-16-33-38(27(22)35-29(31)34-26)25-4-3-21(18-39)45-25/h1,5-6,16-17,21,25,39H,3-4,7-15,18-20H2
InChIKeyPCHBYVBNBZZJDG-UHFFFAOYSA-N
XLogP1.35
TPSA146.42 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.11
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[6-chloro-1-[5-(hydroxymethyl)oxolan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-1'-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]spiro[azetidine-3,3'-pyrrolo[3,2-c]pyridine]-2'-one with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 170719092
[[5-[6-chloro-4-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyl]pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid
CID 170719030
[(3aR,4R,6R,6aR)-4-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 170719346
6-chloro-1-(5-ethyloxolan-2-yl)-N-[1-phenyl-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfinyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 176955480
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-chloro-4-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 170719359
[5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methanol;ethane;propane-2,2-diol
CID 142586973
[2-[5-[6-chloro-4-[[2-oxo-1-phenyl-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]ethyl-hydroxyphosphanyl]methylphosphonous acid
CID 176955399
[2-[[5-[6-chloro-4-[3-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonous acid
CID 176955326
(2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 166124085
[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-cyanomethyl]phosphonous acid
CID 153359163
[5-[6-chloro-4-[(2,2-dimethylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxymethylphosphonous acid
CID 142586941
[1-[[5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonous acid
CID 153359167

Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-1-[5-(hydroxymethyl)oxolan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-1'-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]spiro[azetidine-3,3'-pyrrolo[3,2-c]pyridine]-2'-one?
The IUPAC name of 1-[6-chloro-1-[5-(hydroxymethyl)oxolan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-1'-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]spiro[azetidine-3,3'-pyrrolo[3,2-c]pyridine]-2'-one (CID 170719369) is 1-[6-chloro-1-[5-(hydroxymethyl)oxolan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-1'-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]spiro[azetidine-3,3'-pyrrolo[3,2-c]pyridine]-2'-one.
What is the SMILES notation for 1-[6-chloro-1-[5-(hydroxymethyl)oxolan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-1'-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]spiro[azetidine-3,3'-pyrrolo[3,2-c]pyridine]-2'-one?
The canonical SMILES for 1-[6-chloro-1-[5-(hydroxymethyl)oxolan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-1'-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]spiro[azetidine-3,3'-pyrrolo[3,2-c]pyridine]-2'-one is C#CCOCCOCCOCCOCCN1C(=O)C2(CN(c3nc(Cl)nc4c3cnn4C3CCC(CO)O3)C2)c2cnccc21.
What is the InChIKey of 1-[6-chloro-1-[5-(hydroxymethyl)oxolan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-1'-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]spiro[azetidine-3,3'-pyrrolo[3,2-c]pyridine]-2'-one?
The InChIKey is PCHBYVBNBZZJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN7O7/c1-2-8-41-10-12-43-14-15-44-13-11-42-9-7-37-24-5-6-32-17-23(24)30(28(37)40)19-36(20-30)26-22-16-33-38(27(22)35-29(31)34-26)25-4-3-21(18-39)45-25/h1,5-6,16-17,21,25,39H,3-4,7-15,18-20H2.
What are the key properties of 1-[6-chloro-1-[5-(hydroxymethyl)oxolan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-1'-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]spiro[azetidine-3,3'-pyrrolo[3,2-c]pyridine]-2'-one?
1-[6-chloro-1-[5-(hydroxymethyl)oxolan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-1'-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]spiro[azetidine-3,3'-pyrrolo[3,2-c]pyridine]-2'-one has a molecular weight of 642.11 g/mol, XLogP of 1.35, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-1-[5-(hydroxymethyl)oxolan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-1'-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]spiro[azetidine-3,3'-pyrrolo[3,2-c]pyridine]-2'-one is sourced from PubChem (CID 170719369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).