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

C30H33N9O4 — CID 45482923

IUPACmethyl 4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(n2ncc3c(N4C5CCC4COC5)nc(-c4ccc(NC(=O)Nc5cccnc5)cc4)nc32)CC1
InChIInChI=1S/C30H33N9O4/c1-42-30(41)37-13-10-22(11-14-37)39-28-25(16-32-39)27(38-23-8-9-24(38)18-43-17-23)35-26(36-28)19-4-6-20(7-5-19)33-29(40)34-21-3-2-12-31-15-21/h2-7,12,15-16,22-24H,8-11,13-14,17-18H2,1H3,(H2,33,34,40)
InChIKeyYCSUYVMGFIAGHE-UHFFFAOYSA-N
MW583.65 g/mol
LogP4.30
Rot. Bonds5

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

methyl 4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 45482923) has the molecular formula C30H33N9O4 and a molecular weight of 583.65 g/mol. Its IUPAC name is methyl 4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
PubChem CID45482923
Molecular FormulaC30H33N9O4
Molecular Weight583.65 g/mol
Exact Mass583.27
IUPAC Namemethyl 4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(n2ncc3c(N4C5CCC4COC5)nc(-c4ccc(NC(=O)Nc5cccnc5)cc4)nc32)CC1
InChIInChI=1S/C30H33N9O4/c1-42-30(41)37-13-10-22(11-14-37)39-28-25(16-32-39)27(38-23-8-9-24(38)18-43-17-23)35-26(36-28)19-4-6-20(7-5-19)33-29(40)34-21-3-2-12-31-15-21/h2-7,12,15-16,22-24H,8-11,13-14,17-18H2,1H3,(H2,33,34,40)
InChIKeyYCSUYVMGFIAGHE-UHFFFAOYSA-N
XLogP4.30
TPSA139.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.65
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-[4-(pyridin-3-ylcarbamoylamino)phenyl]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-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 45482923) is methyl 4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is COC(=O)N1CCC(n2ncc3c(N4C5CCC4COC5)nc(-c4ccc(NC(=O)Nc5cccnc5)cc4)nc32)CC1.
What is the InChIKey of methyl 4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The InChIKey is YCSUYVMGFIAGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N9O4/c1-42-30(41)37-13-10-22(11-14-37)39-28-25(16-32-39)27(38-23-8-9-24(38)18-43-17-23)35-26(36-28)19-4-6-20(7-5-19)33-29(40)34-21-3-2-12-31-15-21/h2-7,12,15-16,22-24H,8-11,13-14,17-18H2,1H3,(H2,33,34,40).
What are the key properties of methyl 4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
methyl 4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 583.65 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 45482923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).