4-(azetidin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;formonitrile

C32H31F2N5O4 — CID 171105760

IUPAC4-(azetidin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;formonitrile
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3oc(=O)c4c(N5CCC5)nc(OC)nc4c3C)c12.C#N.FC1CC2CCCN2C1
InChIInChI=1S/C24H18FN3O4.C7H12FN.CHN/c1-4-15-17(25)7-6-13-10-14(29)11-16(18(13)15)21-12(2)20-19(23(30)32-21)22(28-8-5-9-28)27-24(26-20)31-3;8-6-4-7-2-1-3-9(7)5-6;1-2/h1,6-7,10-11,29H,5,8-9H2,2-3H3;6-7H,1-5H2;1H
InChIKeyRTTOXMYWFDGINS-UHFFFAOYSA-N
MW587.63 g/mol
LogP5.09
Rot. Bonds3

About 4-(azetidin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;formonitrile

4-(azetidin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;formonitrile (PubChem CID 171105760) has the molecular formula C32H31F2N5O4 and a molecular weight of 587.63 g/mol. Its IUPAC name is 4-(azetidin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;formonitrile.

Molecular Properties

Compound Name4-(azetidin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;formonitrile
PubChem CID171105760
Molecular FormulaC32H31F2N5O4
Molecular Weight587.63 g/mol
Exact Mass587.23
IUPAC Name4-(azetidin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;formonitrile
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3oc(=O)c4c(N5CCC5)nc(OC)nc4c3C)c12.C#N.FC1CC2CCCN2C1
InChIInChI=1S/C24H18FN3O4.C7H12FN.CHN/c1-4-15-17(25)7-6-13-10-14(29)11-16(18(13)15)21-12(2)20-19(23(30)32-21)22(28-8-5-9-28)27-24(26-20)31-3;8-6-4-7-2-1-3-9(7)5-6;1-2/h1,6-7,10-11,29H,5,8-9H2,2-3H3;6-7H,1-5H2;1H
InChIKeyRTTOXMYWFDGINS-UHFFFAOYSA-N
XLogP5.09
TPSA115.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.63
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-(azetidin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;formonitrile with MolForge

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Related Compounds

7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-(3-methylpiperidin-1-yl)pyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 171105813
4-(azetidin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]pyrano[4,3-d]pyrimidin-5-one
CID 171105738
4-(1,4-diazabicyclo[4.2.0]octan-4-yl)-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 171105929
1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2,5-dimethoxypyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170956336
4-(azetidin-1-yl)-2-[(2S)-2-(dimethylamino)propoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one
CID 171106129
4-[4-(azetidin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-5-oxopyrano[4,3-d]pyrimidin-2-yl]oxybutanoic acid
CID 171105920
2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-[2-(1H-pyrazol-4-yl)morpholin-4-yl]pyrano[4,3-d]pyrimidin-5-one
CID 171106315
5-ethynyl-6-fluoro-4-[8-fluoro-2-methoxy-4-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170957034
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one
CID 171105740
4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-1,4-oxazepan-6-ol;bis(2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine)
CID 170956463
5-ethynyl-6-fluoro-4-[8-fluoro-2-methoxy-4-[4-(methoxymethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidine-3-carbonitrile;bis(2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine)
CID 170956658
(Z)-1-[4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyridazin-3-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170618933

Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;formonitrile?
The IUPAC name of 4-(azetidin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;formonitrile (CID 171105760) is 4-(azetidin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;formonitrile.
What is the SMILES notation for 4-(azetidin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;formonitrile?
The canonical SMILES for 4-(azetidin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;formonitrile is C#Cc1c(F)ccc2cc(O)cc(-c3oc(=O)c4c(N5CCC5)nc(OC)nc4c3C)c12.C#N.FC1CC2CCCN2C1.
What is the InChIKey of 4-(azetidin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;formonitrile?
The InChIKey is RTTOXMYWFDGINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O4.C7H12FN.CHN/c1-4-15-17(25)7-6-13-10-14(29)11-16(18(13)15)21-12(2)20-19(23(30)32-21)22(28-8-5-9-28)27-24(26-20)31-3;8-6-4-7-2-1-3-9(7)5-6;1-2/h1,6-7,10-11,29H,5,8-9H2,2-3H3;6-7H,1-5H2;1H.
What are the key properties of 4-(azetidin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;formonitrile?
4-(azetidin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;formonitrile has a molecular weight of 587.63 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;formonitrile is sourced from PubChem (CID 171105760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).