tert-butyl 7-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C25H27ClFN5O3 — CID 172824653

IUPACtert-butyl 7-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(c3ncnc4nc(-c5c(O)cccc5F)c(Cl)cc34)CC2)C1
InChIInChI=1S/C25H27ClFN5O3/c1-24(2,3)35-23(34)32-12-25(13-32)7-9-31(10-8-25)22-15-11-16(26)20(30-21(15)28-14-29-22)19-17(27)5-4-6-18(19)33/h4-6,11,14,33H,7-10,12-13H2,1-3H3
InChIKeyURSOCEMDTYBFNG-UHFFFAOYSA-N
MW499.97 g/mol
LogP5.03
Rot. Bonds2

About tert-butyl 7-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 172824653) has the molecular formula C25H27ClFN5O3 and a molecular weight of 499.97 g/mol. Its IUPAC name is tert-butyl 7-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID172824653
Molecular FormulaC25H27ClFN5O3
Molecular Weight499.97 g/mol
Exact Mass499.18
IUPAC Nametert-butyl 7-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(c3ncnc4nc(-c5c(O)cccc5F)c(Cl)cc34)CC2)C1
InChIInChI=1S/C25H27ClFN5O3/c1-24(2,3)35-23(34)32-12-25(13-32)7-9-31(10-8-25)22-15-11-16(26)20(30-21(15)28-14-29-22)19-17(27)5-4-6-18(19)33/h4-6,11,14,33H,7-10,12-13H2,1-3H3
InChIKeyURSOCEMDTYBFNG-UHFFFAOYSA-N
XLogP5.03
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.97
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 7-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2,6-dichloro-7-(2-fluoro-6-methoxyphenyl)pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 155344994
tert-butyl 7-(6-chloropyrido[3,2-d]pyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 171852835
tert-butyl (3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate
CID 178152891
tert-butyl 7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethyl-2H-indazol-4-yl)pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 155683671
tert-butyl 4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
CID 146625067
tert-butyl 7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 129286081
tert-butyl 4-(6-chloro-8-fluoro-7-methylquinazolin-4-yl)piperazine-1-carboxylate
CID 139540046
tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]piperazine-1-carboxylate
CID 137082440
tert-butyl 7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[1-(2,4,6-trimethylphenyl)indazol-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 155683752
tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 156527886
tert-butyl 7-[2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 134241477
tert-butyl 7-(3-fluoro-5-nitro-2-pyridinyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 166472130

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 172824653) is tert-butyl 7-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CCN(c3ncnc4nc(-c5c(O)cccc5F)c(Cl)cc34)CC2)C1.
What is the InChIKey of tert-butyl 7-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is URSOCEMDTYBFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN5O3/c1-24(2,3)35-23(34)32-12-25(13-32)7-9-31(10-8-25)22-15-11-16(26)20(30-21(15)28-14-29-22)19-17(27)5-4-6-18(19)33/h4-6,11,14,33H,7-10,12-13H2,1-3H3.
What are the key properties of tert-butyl 7-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 499.97 g/mol, XLogP of 5.03, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 172824653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).