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

C27H30F4N6O3 — CID 171106179

IUPAC7-[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
SMILESCc1cc(N)nc(-c2oc(=O)c3c(N4CC[C@H]4C)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2C)c1C(F)(F)F
InChIInChI=1S/C27H30F4N6O3/c1-13-9-17(32)33-21(19(13)27(29,30)31)22-15(3)20-18(24(38)40-22)23(37-8-5-14(37)2)35-25(34-20)39-12-26-6-4-7-36(26)11-16(28)10-26/h9,14,16H,4-8,10-12H2,1-3H3,(H2,32,33)/t14-,16-,26+/m1/s1
InChIKeyDFYMAWLKFSZLIE-UZPXWBGZSA-N
MW562.57 g/mol
LogP4.42
Rot. Bonds5

About 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

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 (PubChem CID 171106179) has the molecular formula C27H30F4N6O3 and a molecular weight of 562.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID171106179
Molecular FormulaC27H30F4N6O3
Molecular Weight562.57 g/mol
Exact Mass562.23
IUPAC Name7-[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
SMILESCc1cc(N)nc(-c2oc(=O)c3c(N4CC[C@H]4C)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2C)c1C(F)(F)F
InChIInChI=1S/C27H30F4N6O3/c1-13-9-17(32)33-21(19(13)27(29,30)31)22-15(3)20-18(24(38)40-22)23(37-8-5-14(37)2)35-25(34-20)39-12-26-6-4-7-36(26)11-16(28)10-26/h9,14,16H,4-8,10-12H2,1-3H3,(H2,32,33)/t14-,16-,26+/m1/s1
InChIKeyDFYMAWLKFSZLIE-UZPXWBGZSA-N
XLogP4.42
TPSA110.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.57
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(1H-indazol-4-yl)-8-methyl-4-[(2R)-2-methylazetidin-1-yl]pyrano[4,3-d]pyrimidin-5-one
CID 171106365
(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-[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
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
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
8-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-(hydroxymethyl)azetidin-1-yl]-8-methyl-5-oxopyrano[4,3-d]pyrimidin-7-yl]-6-hydroxynaphthalene-1-carbonitrile
CID 171106115
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
2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]pyrano[4,3-d]pyrimidin-5-one
CID 171105972
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
5-[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]-3H-quinazolin-4-one
CID 174210013
4-(azetidin-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one
CID 171105946
4-(2-azabicyclo[3.1.0]hexan-2-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrano[4,3-d]pyrimidin-5-one
CID 171105851

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(N)nc(-c2oc(=O)c3c(N4CC[C@H]4C)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2C)c1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is DFYMAWLKFSZLIE-UZPXWBGZSA-N. The full InChI is InChI=1S/C27H30F4N6O3/c1-13-9-17(32)33-21(19(13)27(29,30)31)22-15(3)20-18(24(38)40-22)23(37-8-5-14(37)2)35-25(34-20)39-12-26-6-4-7-36(26)11-16(28)10-26/h9,14,16H,4-8,10-12H2,1-3H3,(H2,32,33)/t14-,16-,26+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 562.57 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171106179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).