(3R)-1-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol

C37H40F2N4O4 — CID 168906553

IUPAC(3R)-1-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol
SMILESC#Cc1cccc2cc(O)cc(-c3c(F)cc4c(N5CCC[C@@](C)(O)C5)nc(OCC5(CN6CCC(OC)CC6)CC5)nc4c3F)c12
InChIInChI=1S/C37H40F2N4O4/c1-4-23-7-5-8-24-17-25(44)18-27(30(23)24)31-29(38)19-28-33(32(31)39)40-35(41-34(28)43-14-6-11-36(2,45)20-43)47-22-37(12-13-37)21-42-15-9-26(46-3)10-16-42/h1,5,7-8,17-19,26,44-45H,6,9-16,20-22H2,2-3H3/t36-/m1/s1
InChIKeyVPMKRUDRWORCBU-PSXMRANNSA-N
MW642.75 g/mol
LogP6.04
Rot. Bonds8

About (3R)-1-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol

(3R)-1-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol (PubChem CID 168906553) has the molecular formula C37H40F2N4O4 and a molecular weight of 642.75 g/mol. Its IUPAC name is (3R)-1-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol
PubChem CID168906553
Molecular FormulaC37H40F2N4O4
Molecular Weight642.75 g/mol
Exact Mass642.30
IUPAC Name(3R)-1-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol
SMILESC#Cc1cccc2cc(O)cc(-c3c(F)cc4c(N5CCC[C@@](C)(O)C5)nc(OCC5(CN6CCC(OC)CC6)CC5)nc4c3F)c12
InChIInChI=1S/C37H40F2N4O4/c1-4-23-7-5-8-24-17-25(44)18-27(30(23)24)31-29(38)19-28-33(32(31)39)40-35(41-34(28)43-14-6-11-36(2,45)20-43)47-22-37(12-13-37)21-42-15-9-26(46-3)10-16-42/h1,5,7-8,17-19,26,44-45H,6,9-16,20-22H2,2-3H3/t36-/m1/s1
InChIKeyVPMKRUDRWORCBU-PSXMRANNSA-N
XLogP6.04
TPSA91.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.75
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-[(3-methoxyazetidin-1-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol
CID 174184787
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol
CID 174184654
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol
CID 171073342
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[[(3S,4S)-3,4-difluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol
CID 170926279
1-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[1-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone
CID 170583636
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]-6-methylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 174185049
2-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol
CID 174184599
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-[[(3R)-3-methoxypiperidin-1-yl]methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 170926381
1-[3-[2-[[1-[[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]methyl]cyclopropyl]methoxy]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone
CID 170384383
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[[(2R)-2-[(dimethylamino)methyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol
CID 170926070
4-[2-[[1-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol
CID 174185179
1-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[1-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone
CID 170384388

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol?
The IUPAC name of (3R)-1-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol (CID 168906553) is (3R)-1-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol.
What is the SMILES notation for (3R)-1-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol?
The canonical SMILES for (3R)-1-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol is C#Cc1cccc2cc(O)cc(-c3c(F)cc4c(N5CCC[C@@](C)(O)C5)nc(OCC5(CN6CCC(OC)CC6)CC5)nc4c3F)c12.
What is the InChIKey of (3R)-1-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol?
The InChIKey is VPMKRUDRWORCBU-PSXMRANNSA-N. The full InChI is InChI=1S/C37H40F2N4O4/c1-4-23-7-5-8-24-17-25(44)18-27(30(23)24)31-29(38)19-28-33(32(31)39)40-35(41-34(28)43-14-6-11-36(2,45)20-43)47-22-37(12-13-37)21-42-15-9-26(46-3)10-16-42/h1,5,7-8,17-19,26,44-45H,6,9-16,20-22H2,2-3H3/t36-/m1/s1.
What are the key properties of (3R)-1-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol?
(3R)-1-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol has a molecular weight of 642.75 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 168906553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).