3-(4-chloro-2-methylindazol-5-yl)-6-[(1S,2R,3S,5R)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one

C27H31ClFN7O2 — CID 167587900

IUPAC3-(4-chloro-2-methylindazol-5-yl)-6-[(1S,2R,3S,5R)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESC[C@H]1C[C@H]2CC[C@@H]([C@@H]1F)N2c1nc2c(c(-c3ccc4nn(C)cc4c3Cl)nn2C2CCCCO2)c(=O)n1C
InChIInChI=1S/C27H31ClFN7O2/c1-14-12-15-7-10-19(23(14)29)35(15)27-30-25-21(26(37)34(27)3)24(32-36(25)20-6-4-5-11-38-20)16-8-9-18-17(22(16)28)13-33(2)31-18/h8-9,13-15,19-20,23H,4-7,10-12H2,1-3H3/t14-,15+,19-,20?,23+/m0/s1
InChIKeyCYRIZJFEEKPDAP-OYDLPDKJSA-N
MW540.04 g/mol
LogP4.75
Rot. Bonds3

About 3-(4-chloro-2-methylindazol-5-yl)-6-[(1S,2R,3S,5R)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one

3-(4-chloro-2-methylindazol-5-yl)-6-[(1S,2R,3S,5R)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 167587900) has the molecular formula C27H31ClFN7O2 and a molecular weight of 540.04 g/mol. Its IUPAC name is 3-(4-chloro-2-methylindazol-5-yl)-6-[(1S,2R,3S,5R)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-chloro-2-methylindazol-5-yl)-6-[(1S,2R,3S,5R)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID167587900
Molecular FormulaC27H31ClFN7O2
Molecular Weight540.04 g/mol
Exact Mass539.22
IUPAC Name3-(4-chloro-2-methylindazol-5-yl)-6-[(1S,2R,3S,5R)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESC[C@H]1C[C@H]2CC[C@@H]([C@@H]1F)N2c1nc2c(c(-c3ccc4nn(C)cc4c3Cl)nn2C2CCCCO2)c(=O)n1C
InChIInChI=1S/C27H31ClFN7O2/c1-14-12-15-7-10-19(23(14)29)35(15)27-30-25-21(26(37)34(27)3)24(32-36(25)20-6-4-5-11-38-20)16-8-9-18-17(22(16)28)13-33(2)31-18/h8-9,13-15,19-20,23H,4-7,10-12H2,1-3H3/t14-,15+,19-,20?,23+/m0/s1
InChIKeyCYRIZJFEEKPDAP-OYDLPDKJSA-N
XLogP4.75
TPSA83.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.04
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-(4-chloro-2-methylindazol-5-yl)-6-[(1S,2R,3S,5R)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methylindazol-5-yl)-6-[(1S,2R,3S,5R)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-(4-chloro-2-methylindazol-5-yl)-6-[(1S,2R,3S,5R)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one (CID 167587900) is 3-(4-chloro-2-methylindazol-5-yl)-6-[(1S,2R,3S,5R)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-chloro-2-methylindazol-5-yl)-6-[(1S,2R,3S,5R)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-chloro-2-methylindazol-5-yl)-6-[(1S,2R,3S,5R)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one is C[C@H]1C[C@H]2CC[C@@H]([C@@H]1F)N2c1nc2c(c(-c3ccc4nn(C)cc4c3Cl)nn2C2CCCCO2)c(=O)n1C.
What is the InChIKey of 3-(4-chloro-2-methylindazol-5-yl)-6-[(1S,2R,3S,5R)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is CYRIZJFEEKPDAP-OYDLPDKJSA-N. The full InChI is InChI=1S/C27H31ClFN7O2/c1-14-12-15-7-10-19(23(14)29)35(15)27-30-25-21(26(37)34(27)3)24(32-36(25)20-6-4-5-11-38-20)16-8-9-18-17(22(16)28)13-33(2)31-18/h8-9,13-15,19-20,23H,4-7,10-12H2,1-3H3/t14-,15+,19-,20?,23+/m0/s1.
What are the key properties of 3-(4-chloro-2-methylindazol-5-yl)-6-[(1S,2R,3S,5R)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one?
3-(4-chloro-2-methylindazol-5-yl)-6-[(1S,2R,3S,5R)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 540.04 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methylindazol-5-yl)-6-[(1S,2R,3S,5R)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 167587900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).