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

C27H29FN6O3 — CID 171106365

IUPAC2-[[(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
SMILESCc1c(-c2cccc3[nH]ncc23)oc(=O)c2c(N3CC[C@H]3C)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc12
InChIInChI=1S/C27H29FN6O3/c1-15-7-10-34(15)24-21-22(30-26(31-24)36-14-27-8-4-9-33(27)13-17(28)11-27)16(2)23(37-25(21)35)18-5-3-6-20-19(18)12-29-32-20/h3,5-6,12,15,17H,4,7-11,13-14H2,1-2H3,(H,29,32)/t15-,17-,27+/m1/s1
InChIKeyNNDNPQYAYVPPJA-ALQUZDBKSA-N
MW504.57 g/mol
LogP3.99
Rot. Bonds5

About 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

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 (PubChem CID 171106365) has the molecular formula C27H29FN6O3 and a molecular weight of 504.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID171106365
Molecular FormulaC27H29FN6O3
Molecular Weight504.57 g/mol
Exact Mass504.23
IUPAC Name2-[[(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
SMILESCc1c(-c2cccc3[nH]ncc23)oc(=O)c2c(N3CC[C@H]3C)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc12
InChIInChI=1S/C27H29FN6O3/c1-15-7-10-34(15)24-21-22(30-26(31-24)36-14-27-8-4-9-33(27)13-17(28)11-27)16(2)23(37-25(21)35)18-5-3-6-20-19(18)12-29-32-20/h3,5-6,12,15,17H,4,7-11,13-14H2,1-2H3,(H,29,32)/t15-,17-,27+/m1/s1
InChIKeyNNDNPQYAYVPPJA-ALQUZDBKSA-N
XLogP3.99
TPSA100.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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-(4,4-difluoropiperidin-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 171106270
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
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-methyl-1,4-diazepan-1-yl)pyrano[4,3-d]pyrimidin-5-one
CID 171105912
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
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-(1-oxo-2,9-diazaspiro[4.5]decan-9-yl)pyrano[4,3-d]pyrimidin-5-one
CID 171105747
4-(cyclobutylmethylamino)-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 171105963
7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidine
CID 174198419
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-[(5-methyl-1,2-oxazol-3-yl)methylamino]pyrano[4,3-d]pyrimidin-5-one
CID 171105802
2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-4-[(2-methoxy-2-methylpropyl)amino]-8-methylpyrano[4,3-d]pyrimidin-5-one
CID 171106347

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(-c2cccc3[nH]ncc23)oc(=O)c2c(N3CC[C@H]3C)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc12.
What is the InChIKey of 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?
The InChIKey is NNDNPQYAYVPPJA-ALQUZDBKSA-N. The full InChI is InChI=1S/C27H29FN6O3/c1-15-7-10-34(15)24-21-22(30-26(31-24)36-14-27-8-4-9-33(27)13-17(28)11-27)16(2)23(37-25(21)35)18-5-3-6-20-19(18)12-29-32-20/h3,5-6,12,15,17H,4,7-11,13-14H2,1-2H3,(H,29,32)/t15-,17-,27+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 504.57 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171106365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).