tert-butyl N-[(1R,2R,4S)-7-[3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]-N-methylcarbamate

C31H38ClFN8O4 — CID 175806966

IUPACtert-butyl N-[(1R,2R,4S)-7-[3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1C[C@@H]2CC[C@H]1N2c1nc2c(c(-c3ccc4nn(C)c(Cl)c4c3F)nn2C2CCCCO2)c(=O)n1C
InChIInChI=1S/C31H38ClFN8O4/c1-31(2,3)45-30(43)37(4)20-15-16-10-13-19(20)40(16)29-34-27-23(28(42)38(29)5)25(36-41(27)21-9-7-8-14-44-21)17-11-12-18-22(24(17)33)26(32)39(6)35-18/h11-12,16,19-21H,7-10,13-15H2,1-6H3/t16-,19+,20+,21?/m0/s1
InChIKeyDHLXWGYXPPJEIG-VWYNTFTFSA-N
MW641.15 g/mol
LogP5.15
Rot. Bonds4

About tert-butyl N-[(1R,2R,4S)-7-[3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]-N-methylcarbamate

tert-butyl N-[(1R,2R,4S)-7-[3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]-N-methylcarbamate (PubChem CID 175806966) has the molecular formula C31H38ClFN8O4 and a molecular weight of 641.15 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R,4S)-7-[3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R,4S)-7-[3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]-N-methylcarbamate
PubChem CID175806966
Molecular FormulaC31H38ClFN8O4
Molecular Weight641.15 g/mol
Exact Mass640.27
IUPAC Nametert-butyl N-[(1R,2R,4S)-7-[3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1C[C@@H]2CC[C@H]1N2c1nc2c(c(-c3ccc4nn(C)c(Cl)c4c3F)nn2C2CCCCO2)c(=O)n1C
InChIInChI=1S/C31H38ClFN8O4/c1-31(2,3)45-30(43)37(4)20-15-16-10-13-19(20)40(16)29-34-27-23(28(42)38(29)5)25(36-41(27)21-9-7-8-14-44-21)17-11-12-18-22(24(17)33)26(32)39(6)35-18/h11-12,16,19-21H,7-10,13-15H2,1-6H3/t16-,19+,20+,21?/m0/s1
InChIKeyDHLXWGYXPPJEIG-VWYNTFTFSA-N
XLogP5.15
TPSA112.54 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500641.15
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[(1R,2R,4S)-7-[3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R,4S)-7-[3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(1R,2R,4S)-7-[3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]-N-methylcarbamate (CID 175806966) is tert-butyl N-[(1R,2R,4S)-7-[3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R,4S)-7-[3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(1R,2R,4S)-7-[3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@@H]1C[C@@H]2CC[C@H]1N2c1nc2c(c(-c3ccc4nn(C)c(Cl)c4c3F)nn2C2CCCCO2)c(=O)n1C.
What is the InChIKey of tert-butyl N-[(1R,2R,4S)-7-[3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]-N-methylcarbamate?
The InChIKey is DHLXWGYXPPJEIG-VWYNTFTFSA-N. The full InChI is InChI=1S/C31H38ClFN8O4/c1-31(2,3)45-30(43)37(4)20-15-16-10-13-19(20)40(16)29-34-27-23(28(42)38(29)5)25(36-41(27)21-9-7-8-14-44-21)17-11-12-18-22(24(17)33)26(32)39(6)35-18/h11-12,16,19-21H,7-10,13-15H2,1-6H3/t16-,19+,20+,21?/m0/s1.
What are the key properties of tert-butyl N-[(1R,2R,4S)-7-[3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]-N-methylcarbamate?
tert-butyl N-[(1R,2R,4S)-7-[3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]-N-methylcarbamate has a molecular weight of 641.15 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R,4S)-7-[3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 175806966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).