6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

C28H31F5N8O — CID 166076027

IUPAC6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCc1cc(N)nc(-c2nc3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(N4CC5CCC(C4)N5)c3cc2F)c1C(F)(F)F
InChIInChI=1S/C28H31F5N8O/c1-14-7-20(34)36-23(21(14)28(31,32)33)22-19(30)8-18-24(37-22)38-26(39-25(18)40-11-16-3-4-17(12-40)35-16)42-13-27-5-2-6-41(27)10-15(29)9-27/h7-8,15-17,35H,2-6,9-13H2,1H3,(H2,34,36)/t15-,16?,17?,27+/m1/s1
InChIKeyGNXWPWOATBNACW-GIEWSREOSA-N
MW590.60 g/mol
LogP4.03
Rot. Bonds5

About 6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 166076027) has the molecular formula C28H31F5N8O and a molecular weight of 590.60 g/mol. Its IUPAC name is 6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
PubChem CID166076027
Molecular FormulaC28H31F5N8O
Molecular Weight590.60 g/mol
Exact Mass590.25
IUPAC Name6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCc1cc(N)nc(-c2nc3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(N4CC5CCC(C4)N5)c3cc2F)c1C(F)(F)F
InChIInChI=1S/C28H31F5N8O/c1-14-7-20(34)36-23(21(14)28(31,32)33)22-19(30)8-18-24(37-22)38-26(39-25(18)40-11-16-3-4-17(12-40)35-16)42-13-27-5-2-6-41(27)10-15(29)9-27/h7-8,15-17,35H,2-6,9-13H2,1H3,(H2,34,36)/t15-,16?,17?,27+/m1/s1
InChIKeyGNXWPWOATBNACW-GIEWSREOSA-N
XLogP4.03
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.60
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine with MolForge

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Related Compounds

4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 164521436
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidine
CID 164521791
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 164521825
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 166625303
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 166632182
US11453683, Example 426
CID 156124749
US11453683, Example 381
CID 156125170
US11453683, Example 430
CID 156125354
US20230279025, Example 464
CID 156125438
US20230279025, Example 460
CID 168679339
US20230279025, Example 465
CID 168679341
US20230339981, Example 173
CID 169315018

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 166076027) is 6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is Cc1cc(N)nc(-c2nc3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(N4CC5CCC(C4)N5)c3cc2F)c1C(F)(F)F.
What is the InChIKey of 6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is GNXWPWOATBNACW-GIEWSREOSA-N. The full InChI is InChI=1S/C28H31F5N8O/c1-14-7-20(34)36-23(21(14)28(31,32)33)22-19(30)8-18-24(37-22)38-26(39-25(18)40-11-16-3-4-17(12-40)35-16)42-13-27-5-2-6-41(27)10-15(29)9-27/h7-8,15-17,35H,2-6,9-13H2,1H3,(H2,34,36)/t15-,16?,17?,27+/m1/s1.
What are the key properties of 6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 590.60 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 166076027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).