(8R)-8-[[7-chloro-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]-8-methylpyrido[4,3-d]pyrimidin-2-yl]oxy-dideuteriomethyl]-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]

C26H31ClFN5O — CID 176776494

IUPAC(8R)-8-[[7-chloro-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]-8-methylpyrido[4,3-d]pyrimidin-2-yl]oxy-dideuteriomethyl]-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]
SMILES[2H]C([2H])(Oc1nc(N2CCCC[C@H]3[C@H](F)[C@H]32)c2cnc(Cl)c(C)c2n1)[C@]12CC(=C)CN1CCC21CC1
InChIInChI=1S/C26H31ClFN5O/c1-15-11-26(25(6-7-25)8-10-32(26)13-15)14-34-24-30-20-16(2)22(27)29-12-18(20)23(31-24)33-9-4-3-5-17-19(28)21(17)33/h12,17,19,21H,1,3-11,13-14H2,2H3/t17-,19-,21-,26-/m0/s1/i14D2
InChIKeyXAZJRQKPPLDSCP-JLIATUIISA-N
MW486.03 g/mol
LogP4.88
Rot. Bonds4

About (8R)-8-[[7-chloro-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]-8-methylpyrido[4,3-d]pyrimidin-2-yl]oxy-dideuteriomethyl]-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]

(8R)-8-[[7-chloro-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]-8-methylpyrido[4,3-d]pyrimidin-2-yl]oxy-dideuteriomethyl]-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane] (PubChem CID 176776494) has the molecular formula C26H31ClFN5O and a molecular weight of 486.03 g/mol. Its IUPAC name is (8R)-8-[[7-chloro-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]-8-methylpyrido[4,3-d]pyrimidin-2-yl]oxy-dideuteriomethyl]-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane].

Molecular Properties

Compound Name(8R)-8-[[7-chloro-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]-8-methylpyrido[4,3-d]pyrimidin-2-yl]oxy-dideuteriomethyl]-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]
PubChem CID176776494
Molecular FormulaC26H31ClFN5O
Molecular Weight486.03 g/mol
Exact Mass485.23
IUPAC Name(8R)-8-[[7-chloro-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]-8-methylpyrido[4,3-d]pyrimidin-2-yl]oxy-dideuteriomethyl]-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]
SMILES[2H]C([2H])(Oc1nc(N2CCCC[C@H]3[C@H](F)[C@H]32)c2cnc(Cl)c(C)c2n1)[C@]12CC(=C)CN1CCC21CC1
InChIInChI=1S/C26H31ClFN5O/c1-15-11-26(25(6-7-25)8-10-32(26)13-15)14-34-24-30-20-16(2)22(27)29-12-18(20)23(31-24)33-9-4-3-5-17-19(28)21(17)33/h12,17,19,21H,1,3-11,13-14H2,2H3/t17-,19-,21-,26-/m0/s1/i14D2
InChIKeyXAZJRQKPPLDSCP-JLIATUIISA-N
XLogP4.88
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.03
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8R)-8-[[7-chloro-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]-8-methylpyrido[4,3-d]pyrimidin-2-yl]oxy-dideuteriomethyl]-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane] with MolForge

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Related Compounds

4-[2-[dideuterio-[(8R)-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]-8-yl]methoxy]-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]-8-methylpyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol
CID 177267501
(8R)-2-(difluoromethylidene)-8-[[8-fluoro-4-(8-fluoro-2-azabicyclo[5.1.0]octan-2-yl)-7-methylpyrido[4,3-d]pyrimidin-2-yl]oxymethyl]spiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]
CID 176951402
(1S,7S,8S)-2-[7-[8-[dideuterio(fluoro)methoxy]-7-fluoronaphthalen-1-yl]-8-fluoro-2-[[(8R)-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane
CID 176776502
7-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidine
CID 174214166
(1R,7S,8R)-2-(2,7-dichloro-8-methylpyrido[4,3-d]pyrimidin-4-yl)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane
CID 177267548
(1S,8S)-2-(7-chloro-2-fluoro-8-methylpyrido[4,3-d]pyrimidin-4-yl)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane
CID 176776217
4-[2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-4-[(1S,7R,8R)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-amine
CID 176776461
tert-butyl 3-[7-chloro-2-[dideuterio(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 172804211
4-[2-[dideuterio-[(3S,4E)-4-(fluoromethylidene)-3-methyl-1-(trideuteriomethyl)piperidin-3-yl]methoxy]-8-fluoro-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine
CID 178101234
4-[2-[dideuterio-[(3S,4E)-4-(fluoromethylidene)-3-methyl-1-(trideuteriomethyl)piperidin-3-yl]methoxy]-8-fluoro-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-amine
CID 178101412
tert-butyl (1R,5S)-3-[7-bromo-6-chloro-8-fluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166095880
7-chloro-2-fluoro-8-methyl-4-(3-methylazepan-1-yl)pyrido[4,3-d]pyrimidine;methane
CID 176951731

Frequently Asked Questions

What is the IUPAC name of (8R)-8-[[7-chloro-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]-8-methylpyrido[4,3-d]pyrimidin-2-yl]oxy-dideuteriomethyl]-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]?
The IUPAC name of (8R)-8-[[7-chloro-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]-8-methylpyrido[4,3-d]pyrimidin-2-yl]oxy-dideuteriomethyl]-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane] (CID 176776494) is (8R)-8-[[7-chloro-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]-8-methylpyrido[4,3-d]pyrimidin-2-yl]oxy-dideuteriomethyl]-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane].
What is the SMILES notation for (8R)-8-[[7-chloro-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]-8-methylpyrido[4,3-d]pyrimidin-2-yl]oxy-dideuteriomethyl]-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]?
The canonical SMILES for (8R)-8-[[7-chloro-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]-8-methylpyrido[4,3-d]pyrimidin-2-yl]oxy-dideuteriomethyl]-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane] is [2H]C([2H])(Oc1nc(N2CCCC[C@H]3[C@H](F)[C@H]32)c2cnc(Cl)c(C)c2n1)[C@]12CC(=C)CN1CCC21CC1.
What is the InChIKey of (8R)-8-[[7-chloro-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]-8-methylpyrido[4,3-d]pyrimidin-2-yl]oxy-dideuteriomethyl]-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]?
The InChIKey is XAZJRQKPPLDSCP-JLIATUIISA-N. The full InChI is InChI=1S/C26H31ClFN5O/c1-15-11-26(25(6-7-25)8-10-32(26)13-15)14-34-24-30-20-16(2)22(27)29-12-18(20)23(31-24)33-9-4-3-5-17-19(28)21(17)33/h12,17,19,21H,1,3-11,13-14H2,2H3/t17-,19-,21-,26-/m0/s1/i14D2.
What are the key properties of (8R)-8-[[7-chloro-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]-8-methylpyrido[4,3-d]pyrimidin-2-yl]oxy-dideuteriomethyl]-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]?
(8R)-8-[[7-chloro-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]-8-methylpyrido[4,3-d]pyrimidin-2-yl]oxy-dideuteriomethyl]-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane] has a molecular weight of 486.03 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-[[7-chloro-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]-8-methylpyrido[4,3-d]pyrimidin-2-yl]oxy-dideuteriomethyl]-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane] is sourced from PubChem (CID 176776494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).