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

C31H29F2N5O5 — CID 171105802

IUPAC2-[[(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
SMILESCc1cc(CNc2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(C)c(-c4cc(O)cc5cccc(F)c45)oc(=O)c23)no1
InChIInChI=1S/C31H29F2N5O5/c1-16-9-20(37-43-16)13-34-28-25-26(35-30(36-28)41-15-31-7-4-8-38(31)14-19(32)12-31)17(2)27(42-29(25)40)22-11-21(39)10-18-5-3-6-23(33)24(18)22/h3,5-6,9-11,19,39H,4,7-8,12-15H2,1-2H3,(H,34,35,36)/t19-,31+/m1/s1
InChIKeyRFIMTNNCFMUBHI-KKIUXKEOSA-N
MW589.60 g/mol
LogP5.42
Rot. Bonds7

About 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

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 (PubChem CID 171105802) has the molecular formula C31H29F2N5O5 and a molecular weight of 589.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID171105802
Molecular FormulaC31H29F2N5O5
Molecular Weight589.60 g/mol
Exact Mass589.21
IUPAC Name2-[[(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
SMILESCc1cc(CNc2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(C)c(-c4cc(O)cc5cccc(F)c45)oc(=O)c23)no1
InChIInChI=1S/C31H29F2N5O5/c1-16-9-20(37-43-16)13-34-28-25-26(35-30(36-28)41-15-31-7-4-8-38(31)14-19(32)12-31)17(2)27(42-29(25)40)22-11-21(39)10-18-5-3-6-23(33)24(18)22/h3,5-6,9-11,19,39H,4,7-8,12-15H2,1-2H3,(H,34,35,36)/t19-,31+/m1/s1
InChIKeyRFIMTNNCFMUBHI-KKIUXKEOSA-N
XLogP5.42
TPSA126.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.60
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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-(quinolin-8-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one
CID 171106255
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
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-methyl-1,4-diazepan-1-yl)pyrano[4,3-d]pyrimidin-5-one
CID 171105912
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-(1-oxo-2,9-diazaspiro[4.5]decan-9-yl)pyrano[4,3-d]pyrimidin-5-one
CID 171105747
4-[[2-(dimethylamino)-1H-imidazol-5-yl]methylamino]-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 171106340
7-(7-chloro-8-ethynyl-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one
CID 171106215
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-amino-7-[7-fluoro-8-[2-[5-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-5-oxo-4-phenylmethoxypyrano[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxyethynyl]-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 171106445
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(CNc2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(C)c(-c4cc(O)cc5cccc(F)c45)oc(=O)c23)no1.
What is the InChIKey of 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?
The InChIKey is RFIMTNNCFMUBHI-KKIUXKEOSA-N. The full InChI is InChI=1S/C31H29F2N5O5/c1-16-9-20(37-43-16)13-34-28-25-26(35-30(36-28)41-15-31-7-4-8-38(31)14-19(32)12-31)17(2)27(42-29(25)40)22-11-21(39)10-18-5-3-6-23(33)24(18)22/h3,5-6,9-11,19,39H,4,7-8,12-15H2,1-2H3,(H,34,35,36)/t19-,31+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 589.60 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 10 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-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]pyrano[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 171105802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).