5-[6-(5-chloro-6-piperidin-4-ylindazol-1-yl)-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane

C22H25ClN6O — CID 135273487

IUPAC5-[6-(5-chloro-6-piperidin-4-ylindazol-1-yl)-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCc1nc(N2CC3CC2CO3)cc(-n2ncc3cc(Cl)c(C4CCNCC4)cc32)n1
InChIInChI=1S/C22H25ClN6O/c1-13-26-21(28-11-17-7-16(28)12-30-17)9-22(27-13)29-20-8-18(14-2-4-24-5-3-14)19(23)6-15(20)10-25-29/h6,8-10,14,16-17,24H,2-5,7,11-12H2,1H3
InChIKeyOEHNQBCRDJWGNP-UHFFFAOYSA-N
MW424.94 g/mol
LogP3.22
Rot. Bonds3

About 5-[6-(5-chloro-6-piperidin-4-ylindazol-1-yl)-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane

5-[6-(5-chloro-6-piperidin-4-ylindazol-1-yl)-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 135273487) has the molecular formula C22H25ClN6O and a molecular weight of 424.94 g/mol. Its IUPAC name is 5-[6-(5-chloro-6-piperidin-4-ylindazol-1-yl)-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name5-[6-(5-chloro-6-piperidin-4-ylindazol-1-yl)-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID135273487
Molecular FormulaC22H25ClN6O
Molecular Weight424.94 g/mol
Exact Mass424.18
IUPAC Name5-[6-(5-chloro-6-piperidin-4-ylindazol-1-yl)-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCc1nc(N2CC3CC2CO3)cc(-n2ncc3cc(Cl)c(C4CCNCC4)cc32)n1
InChIInChI=1S/C22H25ClN6O/c1-13-26-21(28-11-17-7-16(28)12-30-17)9-22(27-13)29-20-8-18(14-2-4-24-5-3-14)19(23)6-15(20)10-25-29/h6,8-10,14,16-17,24H,2-5,7,11-12H2,1H3
InChIKeyOEHNQBCRDJWGNP-UHFFFAOYSA-N
XLogP3.22
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.94
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(1S,4S)-5-[6-[5-chloro-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 153284237
5-[2-methoxy-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;sulfane
CID 169425912
methane;4-[5-methyl-1-[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]indazol-6-yl]piperidin-3-ol
CID 162043422
5-[6-[6-(3-fluoropiperidin-4-yl)-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;sulfane;hydrochloride
CID 158084025
methane;3-methyl-4-[5-methyl-1-[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]indazol-6-yl]piperidin-3-ol
CID 160581893
(1S,4S)-5-[2-methyl-6-[5-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 153284271
(1R,4R)-5-[2-methyl-6-[5-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 153284202
5-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 152990529
5-[6-[6-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;methane;sulfane
CID 161142080
1-[6-[5-chloro-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-1-yl]-2-methylpyrimidin-4-yl]azetidin-3-ol
CID 135276399
methane;4-[5-methyl-1-[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]indazol-6-yl]-1-[(3S)-oxolan-3-yl]piperidin-3-ol;sulfane
CID 157212306
2-[3-fluoro-4-[5-methyl-1-[2-methyl-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]acetic acid
CID 155347117

Frequently Asked Questions

What is the IUPAC name of 5-[6-(5-chloro-6-piperidin-4-ylindazol-1-yl)-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of 5-[6-(5-chloro-6-piperidin-4-ylindazol-1-yl)-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane (CID 135273487) is 5-[6-(5-chloro-6-piperidin-4-ylindazol-1-yl)-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 5-[6-(5-chloro-6-piperidin-4-ylindazol-1-yl)-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for 5-[6-(5-chloro-6-piperidin-4-ylindazol-1-yl)-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane is Cc1nc(N2CC3CC2CO3)cc(-n2ncc3cc(Cl)c(C4CCNCC4)cc32)n1.
What is the InChIKey of 5-[6-(5-chloro-6-piperidin-4-ylindazol-1-yl)-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is OEHNQBCRDJWGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O/c1-13-26-21(28-11-17-7-16(28)12-30-17)9-22(27-13)29-20-8-18(14-2-4-24-5-3-14)19(23)6-15(20)10-25-29/h6,8-10,14,16-17,24H,2-5,7,11-12H2,1H3.
What are the key properties of 5-[6-(5-chloro-6-piperidin-4-ylindazol-1-yl)-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
5-[6-(5-chloro-6-piperidin-4-ylindazol-1-yl)-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 424.94 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(5-chloro-6-piperidin-4-ylindazol-1-yl)-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 135273487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).