2-[4-[4-[[6-benzyl-5-[3-(dimethylamino)-3-oxopropyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide

C41H50FN7O4 — CID 176923696

IUPAC2-[4-[4-[[6-benzyl-5-[3-(dimethylamino)-3-oxopropyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
SMILESCCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CCC(Oc2ccnc3c2C(CCC(=O)N(C)C)N(Cc2ccccc2)CC3)CC1)C(C)C
InChIInChI=1S/C41H50FN7O4/c1-6-49(28(2)3)41(51)32-24-30(42)12-14-35(32)53-37-25-43-27-45-40(37)47-21-17-31(18-22-47)52-36-16-20-44-33-19-23-48(26-29-10-8-7-9-11-29)34(39(33)36)13-15-38(50)46(4)5/h7-12,14,16,20,24-25,27-28,31,34H,6,13,15,17-19,21-23,26H2,1-5H3
InChIKeyREVCGMULYAJMOL-UHFFFAOYSA-N
MW723.89 g/mol
LogP6.69
Rot. Bonds13

About 2-[4-[4-[[6-benzyl-5-[3-(dimethylamino)-3-oxopropyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide

2-[4-[4-[[6-benzyl-5-[3-(dimethylamino)-3-oxopropyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide (PubChem CID 176923696) has the molecular formula C41H50FN7O4 and a molecular weight of 723.89 g/mol. Its IUPAC name is 2-[4-[4-[[6-benzyl-5-[3-(dimethylamino)-3-oxopropyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-[4-[4-[[6-benzyl-5-[3-(dimethylamino)-3-oxopropyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
PubChem CID176923696
Molecular FormulaC41H50FN7O4
Molecular Weight723.89 g/mol
Exact Mass723.39
IUPAC Name2-[4-[4-[[6-benzyl-5-[3-(dimethylamino)-3-oxopropyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
SMILESCCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CCC(Oc2ccnc3c2C(CCC(=O)N(C)C)N(Cc2ccccc2)CC3)CC1)C(C)C
InChIInChI=1S/C41H50FN7O4/c1-6-49(28(2)3)41(51)32-24-30(42)12-14-35(32)53-37-25-43-27-45-40(37)47-21-17-31(18-22-47)52-36-16-20-44-33-19-23-48(26-29-10-8-7-9-11-29)34(39(33)36)13-15-38(50)46(4)5/h7-12,14,16,20,24-25,27-28,31,34H,6,13,15,17-19,21-23,26H2,1-5H3
InChIKeyREVCGMULYAJMOL-UHFFFAOYSA-N
XLogP6.69
TPSA104.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.89
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[4-[4-[[6-benzyl-5-[3-(dimethylamino)-3-oxopropyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide with MolForge

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Related Compounds

2-[4-[4-[(6-benzyl-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-(2,2-difluoroethyl)-5-fluoro-N-propan-2-ylbenzamide
CID 176923507
2-[4-[6-(5,6,8,9,10,10a-hexahydropyrrolo[2,1-f][1,6]naphthyridin-1-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;N,N-dimethylethanamine
CID 176924655
CID 176924284
CID 176924284
N-ethyl-5-fluoro-2-[4-[4-[[6-[2-[(2S)-4-methylmorpholin-2-yl]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide
CID 176924065
lithium 2-[4-[6-[(6-benzyl-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzoate
CID 176924787
tert-butyl 4-[[4-[1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]pyrazole-1-carboxylate
CID 176923567
N-ethyl-5-fluoro-N-propan-2-yl-2-[4-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)piperidin-1-yl]pyrimidin-5-yl]oxybenzamide
CID 176924559
tert-butyl 2-[3-[4-[1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 176924808
5-fluoro-N-propan-2-yl-2-[4-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)piperidin-1-yl]pyrimidin-5-yl]oxy-N-(2,2,2-trifluoroethyl)benzamide
CID 176924199
tert-butyl (2S)-2-[[4-[1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]morpholine-4-carboxylate
CID 176923339
[1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]methyl carbamate
CID 175525188
ethane;N-ethyl-5-fluoro-N-propan-2-yl-2-[4-[6-[(6-propyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzamide
CID 176923874

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[6-benzyl-5-[3-(dimethylamino)-3-oxopropyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?
The IUPAC name of 2-[4-[4-[[6-benzyl-5-[3-(dimethylamino)-3-oxopropyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide (CID 176923696) is 2-[4-[4-[[6-benzyl-5-[3-(dimethylamino)-3-oxopropyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-[4-[4-[[6-benzyl-5-[3-(dimethylamino)-3-oxopropyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?
The canonical SMILES for 2-[4-[4-[[6-benzyl-5-[3-(dimethylamino)-3-oxopropyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide is CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CCC(Oc2ccnc3c2C(CCC(=O)N(C)C)N(Cc2ccccc2)CC3)CC1)C(C)C.
What is the InChIKey of 2-[4-[4-[[6-benzyl-5-[3-(dimethylamino)-3-oxopropyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?
The InChIKey is REVCGMULYAJMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50FN7O4/c1-6-49(28(2)3)41(51)32-24-30(42)12-14-35(32)53-37-25-43-27-45-40(37)47-21-17-31(18-22-47)52-36-16-20-44-33-19-23-48(26-29-10-8-7-9-11-29)34(39(33)36)13-15-38(50)46(4)5/h7-12,14,16,20,24-25,27-28,31,34H,6,13,15,17-19,21-23,26H2,1-5H3.
What are the key properties of 2-[4-[4-[[6-benzyl-5-[3-(dimethylamino)-3-oxopropyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?
2-[4-[4-[[6-benzyl-5-[3-(dimethylamino)-3-oxopropyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide has a molecular weight of 723.89 g/mol, XLogP of 6.69, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[6-benzyl-5-[3-(dimethylamino)-3-oxopropyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 176923696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).