4-[4-(8-azabicyclo[3.2.1]octan-8-yl)-5-ethynyl-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C38H37F2N5O2 — CID 175680494

IUPAC4-[4-(8-azabicyclo[3.2.1]octan-8-yl)-5-ethynyl-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3nc(C#C)c4c(N5C6CCCC5CC6)nc(OCC5(CN6CCCCC6)CC5)nc4c3F)c12
InChIInChI=1S/C38H37F2N5O2/c1-3-27-29(39)14-11-23-19-26(46)20-28(31(23)27)34-33(40)35-32(30(4-2)41-34)36(45-24-9-8-10-25(45)13-12-24)43-37(42-35)47-22-38(15-16-38)21-44-17-6-5-7-18-44/h1-2,11,14,19-20,24-25,46H,5-10,12-13,15-18,21-22H2
InChIKeyRGYJPUSASBRELG-UHFFFAOYSA-N
MW633.74 g/mol
LogP6.96
Rot. Bonds7

About 4-[4-(8-azabicyclo[3.2.1]octan-8-yl)-5-ethynyl-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[4-(8-azabicyclo[3.2.1]octan-8-yl)-5-ethynyl-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 175680494) has the molecular formula C38H37F2N5O2 and a molecular weight of 633.74 g/mol. Its IUPAC name is 4-[4-(8-azabicyclo[3.2.1]octan-8-yl)-5-ethynyl-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

Compound Name4-[4-(8-azabicyclo[3.2.1]octan-8-yl)-5-ethynyl-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
PubChem CID175680494
Molecular FormulaC38H37F2N5O2
Molecular Weight633.74 g/mol
Exact Mass633.29
IUPAC Name4-[4-(8-azabicyclo[3.2.1]octan-8-yl)-5-ethynyl-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3nc(C#C)c4c(N5C6CCCC5CC6)nc(OCC5(CN6CCCCC6)CC5)nc4c3F)c12
InChIInChI=1S/C38H37F2N5O2/c1-3-27-29(39)14-11-23-19-26(46)20-28(31(23)27)34-33(40)35-32(30(4-2)41-34)36(45-24-9-8-10-25(45)13-12-24)43-37(42-35)47-22-38(15-16-38)21-44-17-6-5-7-18-44/h1-2,11,14,19-20,24-25,46H,5-10,12-13,15-18,21-22H2
InChIKeyRGYJPUSASBRELG-UHFFFAOYSA-N
XLogP6.96
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.74
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[4-(8-azabicyclo[3.2.1]octan-8-yl)-5-ethynyl-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol with MolForge

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Related Compounds

4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-ethynyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 171099606
4-[4-(3,5-diethylpiperazin-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 171073282
4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-ethynyl-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 171099572
cyclopropyl-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 171795086
1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 170554146
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-methyl-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 174185047
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-(trifluoromethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 171073400
5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[(3R)-3-fluoropiperidin-1-yl]methyl]cyclopropyl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-ol
CID 169315085
ethane;5-ethynyl-6-fluoro-4-[(7S)-13-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol
CID 169255436
3-[[1-[[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecane-9-carbaldehyde
CID 171083732
4-[(4R,7R)-4-ethyl-14-fluoro-17-[[1-[[4-(trifluoromethoxy)piperidin-1-yl]methyl]cyclopropyl]methoxy]-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 174148378
3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-N-[(1R,2R)-2-fluorocyclopropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 174334022

Frequently Asked Questions

What is the IUPAC name of 4-[4-(8-azabicyclo[3.2.1]octan-8-yl)-5-ethynyl-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?
The IUPAC name of 4-[4-(8-azabicyclo[3.2.1]octan-8-yl)-5-ethynyl-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 175680494) is 4-[4-(8-azabicyclo[3.2.1]octan-8-yl)-5-ethynyl-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.
What is the SMILES notation for 4-[4-(8-azabicyclo[3.2.1]octan-8-yl)-5-ethynyl-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?
The canonical SMILES for 4-[4-(8-azabicyclo[3.2.1]octan-8-yl)-5-ethynyl-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc(C#C)c4c(N5C6CCCC5CC6)nc(OCC5(CN6CCCCC6)CC5)nc4c3F)c12.
What is the InChIKey of 4-[4-(8-azabicyclo[3.2.1]octan-8-yl)-5-ethynyl-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?
The InChIKey is RGYJPUSASBRELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37F2N5O2/c1-3-27-29(39)14-11-23-19-26(46)20-28(31(23)27)34-33(40)35-32(30(4-2)41-34)36(45-24-9-8-10-25(45)13-12-24)43-37(42-35)47-22-38(15-16-38)21-44-17-6-5-7-18-44/h1-2,11,14,19-20,24-25,46H,5-10,12-13,15-18,21-22H2.
What are the key properties of 4-[4-(8-azabicyclo[3.2.1]octan-8-yl)-5-ethynyl-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?
4-[4-(8-azabicyclo[3.2.1]octan-8-yl)-5-ethynyl-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 633.74 g/mol, XLogP of 6.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(8-azabicyclo[3.2.1]octan-8-yl)-5-ethynyl-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 175680494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).