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

C27H31F5N8O — CID 167294072

IUPAC6-[4-[(3S)-3-aminopiperidin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCc1cc(N)nc(-c2ncc3c(N4CCC[C@H](N)C4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1C(F)(F)F
InChIInChI=1S/C27H31F5N8O/c1-14-8-18(34)36-22(19(14)27(30,31)32)23-20(29)21-17(10-35-23)24(39-6-2-4-16(33)12-39)38-25(37-21)41-13-26-5-3-7-40(26)11-15(28)9-26/h8,10,15-16H,2-7,9,11-13,33H2,1H3,(H2,34,36)/t15-,16+,26+/m1/s1
InChIKeyAGNUYEVROAXSRC-MOZQLWJVSA-N
MW578.59 g/mol
LogP4.02
Rot. Bonds5

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

6-[4-[(3S)-3-aminopiperidin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 167294072) has the molecular formula C27H31F5N8O and a molecular weight of 578.59 g/mol. Its IUPAC name is 6-[4-[(3S)-3-aminopiperidin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name6-[4-[(3S)-3-aminopiperidin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
PubChem CID167294072
Molecular FormulaC27H31F5N8O
Molecular Weight578.59 g/mol
Exact Mass578.25
IUPAC Name6-[4-[(3S)-3-aminopiperidin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCc1cc(N)nc(-c2ncc3c(N4CCC[C@H](N)C4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1C(F)(F)F
InChIInChI=1S/C27H31F5N8O/c1-14-8-18(34)36-22(19(14)27(30,31)32)23-20(29)21-17(10-35-23)24(39-6-2-4-16(33)12-39)38-25(37-21)41-13-26-5-3-7-40(26)11-15(28)9-26/h8,10,15-16H,2-7,9,11-13,33H2,1H3,(H2,34,36)/t15-,16+,26+/m1/s1
InChIKeyAGNUYEVROAXSRC-MOZQLWJVSA-N
XLogP4.02
TPSA119.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.59
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 167120452
6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 170623930
(E)-1-[3-[[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidin-1-yl]-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)prop-2-en-1-one
CID 170704538
6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-(1,1-difluoroethyl)-4-methylpyridin-2-amine
CID 174230616
6-[13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 174180605
(2S,4R)-1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-methylpiperidine-4-carbonitrile
CID 172556397
6-[4-(3,3-difluoropiperidin-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;2,2,2-trifluoroacetic acid
CID 175974647
5-[1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-1,3-thiazol-4-amine
CID 171756688
6-[6-chloro-4-[(1S,5S)-6-(2,2-difluoroethenyl)-3,7-diazabicyclo[3.3.2]decan-3-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 177213383
7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-4-[(2R)-2-methylazetidin-1-yl]pyrano[4,3-d]pyrimidin-5-one
CID 171106179
6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 166076002
(23R)-29-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-19,22-dioxa-1,3,5,9-tetrazapentacyclo[21.4.1.16,10.02,7.011,16]nonacosa-2,4,6(29),7,9,11(16),12,14-octaen-13-ol
CID 177062811

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3S)-3-aminopiperidin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 6-[4-[(3S)-3-aminopiperidin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 167294072) is 6-[4-[(3S)-3-aminopiperidin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 6-[4-[(3S)-3-aminopiperidin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 6-[4-[(3S)-3-aminopiperidin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is Cc1cc(N)nc(-c2ncc3c(N4CCC[C@H](N)C4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1C(F)(F)F.
What is the InChIKey of 6-[4-[(3S)-3-aminopiperidin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is AGNUYEVROAXSRC-MOZQLWJVSA-N. The full InChI is InChI=1S/C27H31F5N8O/c1-14-8-18(34)36-22(19(14)27(30,31)32)23-20(29)21-17(10-35-23)24(39-6-2-4-16(33)12-39)38-25(37-21)41-13-26-5-3-7-40(26)11-15(28)9-26/h8,10,15-16H,2-7,9,11-13,33H2,1H3,(H2,34,36)/t15-,16+,26+/m1/s1.
What are the key properties of 6-[4-[(3S)-3-aminopiperidin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
6-[4-[(3S)-3-aminopiperidin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 578.59 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3S)-3-aminopiperidin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 167294072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).