1-[2-[6-[2,4-difluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]phenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]-3-[4-(dimethylamino)phenyl]urea

C36H41F2N9O2 — CID 91200464

IUPAC1-[2-[6-[2,4-difluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]phenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]-3-[4-(dimethylamino)phenyl]urea
SMILESCN(C)c1ccc(NC(=O)NCCc2ccc3c(n2)NCC(c2ccc(F)c(NC(=O)NCCc4ccc5c(n4)NCCC5)c2F)C3)cc1
InChIInChI=1S/C36H41F2N9O2/c1-47(2)28-11-9-25(10-12-28)45-35(48)40-18-15-27-8-6-23-20-24(21-42-34(23)44-27)29-13-14-30(37)32(31(29)38)46-36(49)41-19-16-26-7-5-22-4-3-17-39-33(22)43-26/h5-14,24H,3-4,15-21H2,1-2H3,(H,39,43)(H,42,44)(H2,40,45,48)(H2,41,46,49)
InChIKeyUBVCGAMGGGSQCV-UHFFFAOYSA-N
MW669.78 g/mol
LogP5.66
Rot. Bonds10

About 1-[2-[6-[2,4-difluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]phenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]-3-[4-(dimethylamino)phenyl]urea

1-[2-[6-[2,4-difluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]phenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]-3-[4-(dimethylamino)phenyl]urea (PubChem CID 91200464) has the molecular formula C36H41F2N9O2 and a molecular weight of 669.78 g/mol. Its IUPAC name is 1-[2-[6-[2,4-difluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]phenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]-3-[4-(dimethylamino)phenyl]urea.

Molecular Properties

Compound Name1-[2-[6-[2,4-difluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]phenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]-3-[4-(dimethylamino)phenyl]urea
PubChem CID91200464
Molecular FormulaC36H41F2N9O2
Molecular Weight669.78 g/mol
Exact Mass669.34
IUPAC Name1-[2-[6-[2,4-difluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]phenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]-3-[4-(dimethylamino)phenyl]urea
SMILESCN(C)c1ccc(NC(=O)NCCc2ccc3c(n2)NCC(c2ccc(F)c(NC(=O)NCCc4ccc5c(n4)NCCC5)c2F)C3)cc1
InChIInChI=1S/C36H41F2N9O2/c1-47(2)28-11-9-25(10-12-28)45-35(48)40-18-15-27-8-6-23-20-24(21-42-34(23)44-27)29-13-14-30(37)32(31(29)38)46-36(49)41-19-16-26-7-5-22-4-3-17-39-33(22)43-26/h5-14,24H,3-4,15-21H2,1-2H3,(H,39,43)(H,42,44)(H2,40,45,48)(H2,41,46,49)
InChIKeyUBVCGAMGGGSQCV-UHFFFAOYSA-N
XLogP5.66
TPSA135.34 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500669.78
LogP ≤ 55.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 1-[2-[6-[2,4-difluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]phenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]-3-[4-(dimethylamino)phenyl]urea with MolForge

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Related Compounds

1-Isoquinolin-5-yl-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]urea
CID 71237326
N-[3-(diethylamino)propyl]-N'-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]succinamide
CID 16188839
N-(3-ethylphenyl)-2-(4-fluorophenyl)-4-o-tolyl-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxamide
CID 54583558
N-(3-ethylphenyl)-2-(3-fluorophenyl)-4-o-tolyl-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxamide
CID 54586445
1-(2-Isopropylphenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
CID 70887092
1-(1-Naphthyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
CID 70887131
1-Isoquinolin-7-yl-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]urea
CID 71237020
1-Isoquinolin-6-yl-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]urea
CID 71237192
10-[8-(5-Imino-2,4-dimethylbenzo[b][1,8]naphthyridin-10-yl)octyl]-2,4-dimethylbenzo[b][1,8]naphthyridin-5-imine;hydrochloride
CID 387546
N-[4-Methyl-2-(piperidin-1-YL)quinolin-6-YL]-4-oxo-4-(4-phenylpiperazin-1-YL)butanamide
CID 15988938
3-[4-Methyl-2-(4-methylpiperazin-1-YL)quinolin-6-YL]-1-phenylurea
CID 16023465
1-(2,4-Difluorophenyl)-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]urea
CID 16023469

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-[2,4-difluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]phenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]-3-[4-(dimethylamino)phenyl]urea?
The IUPAC name of 1-[2-[6-[2,4-difluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]phenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]-3-[4-(dimethylamino)phenyl]urea (CID 91200464) is 1-[2-[6-[2,4-difluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]phenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]-3-[4-(dimethylamino)phenyl]urea.
What is the SMILES notation for 1-[2-[6-[2,4-difluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]phenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]-3-[4-(dimethylamino)phenyl]urea?
The canonical SMILES for 1-[2-[6-[2,4-difluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]phenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]-3-[4-(dimethylamino)phenyl]urea is CN(C)c1ccc(NC(=O)NCCc2ccc3c(n2)NCC(c2ccc(F)c(NC(=O)NCCc4ccc5c(n4)NCCC5)c2F)C3)cc1.
What is the InChIKey of 1-[2-[6-[2,4-difluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]phenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]-3-[4-(dimethylamino)phenyl]urea?
The InChIKey is UBVCGAMGGGSQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F2N9O2/c1-47(2)28-11-9-25(10-12-28)45-35(48)40-18-15-27-8-6-23-20-24(21-42-34(23)44-27)29-13-14-30(37)32(31(29)38)46-36(49)41-19-16-26-7-5-22-4-3-17-39-33(22)43-26/h5-14,24H,3-4,15-21H2,1-2H3,(H,39,43)(H,42,44)(H2,40,45,48)(H2,41,46,49).
What are the key properties of 1-[2-[6-[2,4-difluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]phenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]-3-[4-(dimethylamino)phenyl]urea?
1-[2-[6-[2,4-difluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]phenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]-3-[4-(dimethylamino)phenyl]urea has a molecular weight of 669.78 g/mol, XLogP of 5.66, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-[2,4-difluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]phenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]-3-[4-(dimethylamino)phenyl]urea is sourced from PubChem (CID 91200464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).