1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carbonitrile

C26H19F2N5O2 — CID 170956403

IUPAC1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carbonitrile
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC(C#N)CC5)nc(OC)nc4c3F)c12
InChIInChI=1S/C26H19F2N5O2/c1-3-17-20(27)5-4-15-10-16(34)11-18(21(15)17)23-22(28)24-19(13-30-23)25(32-26(31-24)35-2)33-8-6-14(12-29)7-9-33/h1,4-5,10-11,13-14,34H,6-9H2,2H3
InChIKeyFLFOMCRJZJHSTN-UHFFFAOYSA-N
MW471.47 g/mol
LogP4.56
Rot. Bonds3

About 1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carbonitrile

1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carbonitrile (PubChem CID 170956403) has the molecular formula C26H19F2N5O2 and a molecular weight of 471.47 g/mol. Its IUPAC name is 1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carbonitrile
PubChem CID170956403
Molecular FormulaC26H19F2N5O2
Molecular Weight471.47 g/mol
Exact Mass471.15
IUPAC Name1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carbonitrile
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC(C#N)CC5)nc(OC)nc4c3F)c12
InChIInChI=1S/C26H19F2N5O2/c1-3-17-20(27)5-4-15-10-16(34)11-18(21(15)17)23-22(28)24-19(13-30-23)25(32-26(31-24)35-2)33-8-6-14(12-29)7-9-33/h1,4-5,10-11,13-14,34H,6-9H2,2H3
InChIKeyFLFOMCRJZJHSTN-UHFFFAOYSA-N
XLogP4.56
TPSA95.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
CID 170956660
4-[5-(azetidin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 172607445
(4-methoxyphenyl)methyl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171064209
5-ethynyl-6-fluoro-4-[8-fluoro-2-methoxy-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 170956666
[(Z)-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methoxybut-2-en-2-yl] formate
CID 171064221
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-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-pyrazin-2-ylprop-2-en-1-one
CID 170449042
1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidine-3-carbonitrile
CID 170956826
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(3-methylbutoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 166536233
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-(4-ethylpiperazin-1-yl)ethoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 176679122
4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-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 167567267
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 166535431

Frequently Asked Questions

What is the IUPAC name of 1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carbonitrile?
The IUPAC name of 1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carbonitrile (CID 170956403) is 1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carbonitrile is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC(C#N)CC5)nc(OC)nc4c3F)c12.
What is the InChIKey of 1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carbonitrile?
The InChIKey is FLFOMCRJZJHSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N5O2/c1-3-17-20(27)5-4-15-10-16(34)11-18(21(15)17)23-22(28)24-19(13-30-23)25(32-26(31-24)35-2)33-8-6-14(12-29)7-9-33/h1,4-5,10-11,13-14,34H,6-9H2,2H3.
What are the key properties of 1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carbonitrile?
1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carbonitrile has a molecular weight of 471.47 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carbonitrile is sourced from PubChem (CID 170956403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).