[4-[4-(diazepan-1-yl)-8-fluoro-2-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] N-hexadecylcarbamate

C49H66F3N7O3 — CID 176727788

IUPAC[4-[4-(diazepan-1-yl)-8-fluoro-2-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] N-hexadecylcarbamate
SMILESC#Cc1c(F)ccc2cc(OC(=O)NCCCCCCCCCCCCCCCC)cc(-c3ncc4c(N5CCCCCN5)nc(OC[C@@H]5CCCNC[C@H](F)C5)nc4c3F)c12
InChIInChI=1S/C49H66F3N7O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-26-54-49(60)62-38-30-36-23-24-42(51)39(4-2)43(36)40(31-38)45-44(52)46-41(33-55-45)47(59-28-20-17-19-27-56-59)58-48(57-46)61-34-35-22-21-25-53-32-37(50)29-35/h2,23-24,30-31,33,35,37,53,56H,3,5-22,25-29,32,34H2,1H3,(H,54,60)/t35-,37-/m1/s1
InChIKeyBUAFKYSYDIUNGD-ZEEKBPLESA-N
MW858.11 g/mol
LogP11.28
Rot. Bonds21

About [4-[4-(diazepan-1-yl)-8-fluoro-2-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] N-hexadecylcarbamate

[4-[4-(diazepan-1-yl)-8-fluoro-2-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] N-hexadecylcarbamate (PubChem CID 176727788) has the molecular formula C49H66F3N7O3 and a molecular weight of 858.11 g/mol. Its IUPAC name is [4-[4-(diazepan-1-yl)-8-fluoro-2-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] N-hexadecylcarbamate.

Molecular Properties

Compound Name[4-[4-(diazepan-1-yl)-8-fluoro-2-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] N-hexadecylcarbamate
PubChem CID176727788
Molecular FormulaC49H66F3N7O3
Molecular Weight858.11 g/mol
Exact Mass857.52
IUPAC Name[4-[4-(diazepan-1-yl)-8-fluoro-2-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] N-hexadecylcarbamate
SMILESC#Cc1c(F)ccc2cc(OC(=O)NCCCCCCCCCCCCCCCC)cc(-c3ncc4c(N5CCCCCN5)nc(OC[C@@H]5CCCNC[C@H](F)C5)nc4c3F)c12
InChIInChI=1S/C49H66F3N7O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-26-54-49(60)62-38-30-36-23-24-42(51)39(4-2)43(36)40(31-38)45-44(52)46-41(33-55-45)47(59-28-20-17-19-27-56-59)58-48(57-46)61-34-35-22-21-25-53-32-37(50)29-35/h2,23-24,30-31,33,35,37,53,56H,3,5-22,25-29,32,34H2,1H3,(H,54,60)/t35-,37-/m1/s1
InChIKeyBUAFKYSYDIUNGD-ZEEKBPLESA-N
XLogP11.28
TPSA113.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.11
LogP ≤ 511.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-[4-(diazepan-1-yl)-8-fluoro-2-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] N-hexadecylcarbamate with MolForge

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Related Compounds

4-(diazepan-1-yl)-7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-(3,4,5-trifluorophenyl)azetidin-3-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 176727421
[4-[4-(diazepan-1-yl)-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-yl] N-(2-aminoethyl)-N-methylcarbamate
CID 176727928
(6R)-11-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-12-fluoro-15-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]-8-oxa-2,10,14,16-tetrazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaene
CID 176852231
4-[4-(diazinan-1-yl)-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 176727492
N-[4-[4-(diazepan-1-yl)-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-yl]methanesulfonamide
CID 176727369
[2-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-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-yl]oxycarbonyloxy-3-octanoyloxypropyl] octanoate
CID 171063889
4-[2-(1-decylpyrrolidin-3-yl)oxy-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 169228879
[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(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-yl] 3,3-dimethylbutanoate
CID 171064244
4-[4-(butylamino)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;cyclopropane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 176951148
[5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl] N,N-dimethylcarbamate
CID 168987583
(4-hexadecanoyloxyphenyl)methyl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171063871
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

Frequently Asked Questions

What is the IUPAC name of [4-[4-(diazepan-1-yl)-8-fluoro-2-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] N-hexadecylcarbamate?
The IUPAC name of [4-[4-(diazepan-1-yl)-8-fluoro-2-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] N-hexadecylcarbamate (CID 176727788) is [4-[4-(diazepan-1-yl)-8-fluoro-2-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] N-hexadecylcarbamate.
What is the SMILES notation for [4-[4-(diazepan-1-yl)-8-fluoro-2-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] N-hexadecylcarbamate?
The canonical SMILES for [4-[4-(diazepan-1-yl)-8-fluoro-2-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] N-hexadecylcarbamate is C#Cc1c(F)ccc2cc(OC(=O)NCCCCCCCCCCCCCCCC)cc(-c3ncc4c(N5CCCCCN5)nc(OC[C@@H]5CCCNC[C@H](F)C5)nc4c3F)c12.
What is the InChIKey of [4-[4-(diazepan-1-yl)-8-fluoro-2-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] N-hexadecylcarbamate?
The InChIKey is BUAFKYSYDIUNGD-ZEEKBPLESA-N. The full InChI is InChI=1S/C49H66F3N7O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-26-54-49(60)62-38-30-36-23-24-42(51)39(4-2)43(36)40(31-38)45-44(52)46-41(33-55-45)47(59-28-20-17-19-27-56-59)58-48(57-46)61-34-35-22-21-25-53-32-37(50)29-35/h2,23-24,30-31,33,35,37,53,56H,3,5-22,25-29,32,34H2,1H3,(H,54,60)/t35-,37-/m1/s1.
What are the key properties of [4-[4-(diazepan-1-yl)-8-fluoro-2-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] N-hexadecylcarbamate?
[4-[4-(diazepan-1-yl)-8-fluoro-2-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] N-hexadecylcarbamate has a molecular weight of 858.11 g/mol, XLogP of 11.28, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(diazepan-1-yl)-8-fluoro-2-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] N-hexadecylcarbamate is sourced from PubChem (CID 176727788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).