methyl 4-[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]phenyl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

C35H43N9O5 — CID 57424629

IUPACmethyl 4-[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]phenyl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(n2ncc3c(N4C5CCC4COC5)nc(-c4ccc(NC(=O)Nc5ccc(OCCN(C)C)cc5)cc4)nc32)CC1
InChIInChI=1S/C35H43N9O5/c1-41(2)18-19-49-29-12-8-25(9-13-29)38-34(45)37-24-6-4-23(5-7-24)31-39-32(43-27-10-11-28(43)22-48-21-27)30-20-36-44(33(30)40-31)26-14-16-42(17-15-26)35(46)47-3/h4-9,12-13,20,26-28H,10-11,14-19,21-22H2,1-3H3,(H2,37,38,45)
InChIKeyUYTGQQFNCGMMEC-UHFFFAOYSA-N
MW669.79 g/mol
LogP4.85
Rot. Bonds9

About methyl 4-[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]phenyl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

methyl 4-[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]phenyl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 57424629) has the molecular formula C35H43N9O5 and a molecular weight of 669.79 g/mol. Its IUPAC name is methyl 4-[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]phenyl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]phenyl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
PubChem CID57424629
Molecular FormulaC35H43N9O5
Molecular Weight669.79 g/mol
Exact Mass669.34
IUPAC Namemethyl 4-[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]phenyl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(n2ncc3c(N4C5CCC4COC5)nc(-c4ccc(NC(=O)Nc5ccc(OCCN(C)C)cc5)cc4)nc32)CC1
InChIInChI=1S/C35H43N9O5/c1-41(2)18-19-49-29-12-8-25(9-13-29)38-34(45)37-24-6-4-23(5-7-24)31-39-32(43-27-10-11-28(43)22-48-21-27)30-20-36-44(33(30)40-31)26-14-16-42(17-15-26)35(46)47-3/h4-9,12-13,20,26-28H,10-11,14-19,21-22H2,1-3H3,(H2,37,38,45)
InChIKeyUYTGQQFNCGMMEC-UHFFFAOYSA-N
XLogP4.85
TPSA139.21 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.79
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze methyl 4-[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]phenyl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]phenyl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]phenyl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 57424629) is methyl 4-[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]phenyl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]phenyl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]phenyl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is COC(=O)N1CCC(n2ncc3c(N4C5CCC4COC5)nc(-c4ccc(NC(=O)Nc5ccc(OCCN(C)C)cc5)cc4)nc32)CC1.
What is the InChIKey of methyl 4-[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]phenyl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The InChIKey is UYTGQQFNCGMMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N9O5/c1-41(2)18-19-49-29-12-8-25(9-13-29)38-34(45)37-24-6-4-23(5-7-24)31-39-32(43-27-10-11-28(43)22-48-21-27)30-20-36-44(33(30)40-31)26-14-16-42(17-15-26)35(46)47-3/h4-9,12-13,20,26-28H,10-11,14-19,21-22H2,1-3H3,(H2,37,38,45).
What are the key properties of methyl 4-[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]phenyl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
methyl 4-[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]phenyl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 669.79 g/mol, XLogP of 4.85, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]phenyl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 57424629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).