4-[5-methyl-1-[2-methyl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylic acid

C25H30N6O3 — CID 155347059

IUPAC4-[5-methyl-1-[2-methyl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylic acid
SMILESCc1nc(N2CC3CCC(C2)O3)cc(-n2ncc3cc(C)c(C4CCN(C(=O)O)CC4)cc32)n1
InChIInChI=1S/C25H30N6O3/c1-15-9-18-12-26-31(22(18)10-21(15)17-5-7-29(8-6-17)25(32)33)24-11-23(27-16(2)28-24)30-13-19-3-4-20(14-30)34-19/h9-12,17,19-20H,3-8,13-14H2,1-2H3,(H,32,33)
InChIKeyUSWYRYPRLJOUJU-UHFFFAOYSA-N
MW462.55 g/mol
LogP3.66
Rot. Bonds3

About 4-[5-methyl-1-[2-methyl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylic acid

4-[5-methyl-1-[2-methyl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylic acid (PubChem CID 155347059) has the molecular formula C25H30N6O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is 4-[5-methyl-1-[2-methyl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-methyl-1-[2-methyl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylic acid
PubChem CID155347059
Molecular FormulaC25H30N6O3
Molecular Weight462.55 g/mol
Exact Mass462.24
IUPAC Name4-[5-methyl-1-[2-methyl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylic acid
SMILESCc1nc(N2CC3CCC(C2)O3)cc(-n2ncc3cc(C)c(C4CCN(C(=O)O)CC4)cc32)n1
InChIInChI=1S/C25H30N6O3/c1-15-9-18-12-26-31(22(18)10-21(15)17-5-7-29(8-6-17)25(32)33)24-11-23(27-16(2)28-24)30-13-19-3-4-20(14-30)34-19/h9-12,17,19-20H,3-8,13-14H2,1-2H3,(H,32,33)
InChIKeyUSWYRYPRLJOUJU-UHFFFAOYSA-N
XLogP3.66
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[5-methyl-1-[2-methyl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

4-[1-[2-methoxy-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylic acid
CID 155347101
4-[2-methyl-6-[5-methyl-6-(oxan-4-yl)indazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 146441155
tert-butyl 4-[1-[2-methoxy-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate
CID 135273745
tert-butyl 4-[1-[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate
CID 135279355
(2R)-2-methyl-4-[2-methyl-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]morpholine;hydrochloride
CID 126486003
(2S)-2-methyl-4-[2-methyl-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]morpholine;hydrochloride
CID 126485814
tert-butyl 4-[5-methyl-1-[2-methyl-6-[2-[[(2R)-oxan-2-yl]oxymethyl]morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate
CID 126485833
(2S)-2-methyl-4-[2-methyl-6-[5-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]morpholine
CID 126485757
[(2S)-4-[2-methyl-6-[5-methyl-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]morpholin-2-yl]methanol
CID 135262560
tert-butyl 4-[1-[6-(2-acetylmorpholin-4-yl)-2-methoxypyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate
CID 135279339
[4-[2-methyl-6-[5-methyl-6-[1-(3-methyloxetan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]morpholin-2-yl]methanol
CID 153301781
[(2S)-4-[2-methyl-6-[5-methyl-6-(oxan-3-yl)indazol-1-yl]pyrimidin-4-yl]morpholin-2-yl]methanol
CID 126485704

Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-1-[2-methyl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[5-methyl-1-[2-methyl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylic acid (CID 155347059) is 4-[5-methyl-1-[2-methyl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[5-methyl-1-[2-methyl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[5-methyl-1-[2-methyl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylic acid is Cc1nc(N2CC3CCC(C2)O3)cc(-n2ncc3cc(C)c(C4CCN(C(=O)O)CC4)cc32)n1.
What is the InChIKey of 4-[5-methyl-1-[2-methyl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylic acid?
The InChIKey is USWYRYPRLJOUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3/c1-15-9-18-12-26-31(22(18)10-21(15)17-5-7-29(8-6-17)25(32)33)24-11-23(27-16(2)28-24)30-13-19-3-4-20(14-30)34-19/h9-12,17,19-20H,3-8,13-14H2,1-2H3,(H,32,33).
What are the key properties of 4-[5-methyl-1-[2-methyl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylic acid?
4-[5-methyl-1-[2-methyl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylic acid has a molecular weight of 462.55 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-1-[2-methyl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 155347059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).