1-[(1R,4S,6S)-6-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2-azabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one

C31H29FN8O2 — CID 166543937

IUPAC1-[(1R,4S,6S)-6-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2-azabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H]2CC[C@@H]1[C@@H](c1ccc3ncnc(Nc4ccc(Oc5cnc6c(c5)ncn6C)c(C)c4F)c3n1)C2
InChIInChI=1S/C31H29FN8O2/c1-4-27(41)40-14-18-5-9-25(40)20(11-18)21-6-7-23-29(37-21)30(35-15-34-23)38-22-8-10-26(17(2)28(22)32)42-19-12-24-31(33-13-19)39(3)16-36-24/h4,6-8,10,12-13,15-16,18,20,25H,1,5,9,11,14H2,2-3H3,(H,34,35,38)/t18-,20+,25+/m0/s1
InChIKeyROGNKSWCJHZWJD-DMJCMNNJSA-N
MW564.63 g/mol
LogP5.57
Rot. Bonds6

About 1-[(1R,4S,6S)-6-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2-azabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one

1-[(1R,4S,6S)-6-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2-azabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one (PubChem CID 166543937) has the molecular formula C31H29FN8O2 and a molecular weight of 564.63 g/mol. Its IUPAC name is 1-[(1R,4S,6S)-6-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2-azabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(1R,4S,6S)-6-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2-azabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one
PubChem CID166543937
Molecular FormulaC31H29FN8O2
Molecular Weight564.63 g/mol
Exact Mass564.24
IUPAC Name1-[(1R,4S,6S)-6-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2-azabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H]2CC[C@@H]1[C@@H](c1ccc3ncnc(Nc4ccc(Oc5cnc6c(c5)ncn6C)c(C)c4F)c3n1)C2
InChIInChI=1S/C31H29FN8O2/c1-4-27(41)40-14-18-5-9-25(40)20(11-18)21-6-7-23-29(37-21)30(35-15-34-23)38-22-8-10-26(17(2)28(22)32)42-19-12-24-31(33-13-19)39(3)16-36-24/h4,6-8,10,12-13,15-16,18,20,25H,1,5,9,11,14H2,2-3H3,(H,34,35,38)/t18-,20+,25+/m0/s1
InChIKeyROGNKSWCJHZWJD-DMJCMNNJSA-N
XLogP5.57
TPSA110.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.63
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(1R,4S,6S)-6-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2-azabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4S,6S)-6-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2-azabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[(1R,4S,6S)-6-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2-azabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one (CID 166543937) is 1-[(1R,4S,6S)-6-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2-azabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(1R,4S,6S)-6-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2-azabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(1R,4S,6S)-6-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2-azabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H]2CC[C@@H]1[C@@H](c1ccc3ncnc(Nc4ccc(Oc5cnc6c(c5)ncn6C)c(C)c4F)c3n1)C2.
What is the InChIKey of 1-[(1R,4S,6S)-6-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2-azabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one?
The InChIKey is ROGNKSWCJHZWJD-DMJCMNNJSA-N. The full InChI is InChI=1S/C31H29FN8O2/c1-4-27(41)40-14-18-5-9-25(40)20(11-18)21-6-7-23-29(37-21)30(35-15-34-23)38-22-8-10-26(17(2)28(22)32)42-19-12-24-31(33-13-19)39(3)16-36-24/h4,6-8,10,12-13,15-16,18,20,25H,1,5,9,11,14H2,2-3H3,(H,34,35,38)/t18-,20+,25+/m0/s1.
What are the key properties of 1-[(1R,4S,6S)-6-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2-azabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one?
1-[(1R,4S,6S)-6-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2-azabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one has a molecular weight of 564.63 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4S,6S)-6-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2-azabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 166543937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).