1-[2,4-difluoro-5-[7-[(4-methoxyphenyl)methyl-methylamino]-1,2-dihydro-1,6-naphthyridin-3-yl]phenyl]-3-phenylurea

C30H27F2N5O2 — CID 151464180

IUPAC1-[2,4-difluoro-5-[7-[(4-methoxyphenyl)methyl-methylamino]-1,2-dihydro-1,6-naphthyridin-3-yl]phenyl]-3-phenylurea
SMILESCOc1ccc(CN(C)c2cc3c(cn2)C=C(c2cc(NC(=O)Nc4ccccc4)c(F)cc2F)CN3)cc1
InChIInChI=1S/C30H27F2N5O2/c1-37(18-19-8-10-23(39-2)11-9-19)29-15-27-21(17-34-29)12-20(16-33-27)24-13-28(26(32)14-25(24)31)36-30(38)35-22-6-4-3-5-7-22/h3-15,17,33H,16,18H2,1-2H3,(H2,35,36,38)
InChIKeyPJCGORNHHHZBRT-UHFFFAOYSA-N
MW527.58 g/mol
LogP6.61
Rot. Bonds7

About 1-[2,4-difluoro-5-[7-[(4-methoxyphenyl)methyl-methylamino]-1,2-dihydro-1,6-naphthyridin-3-yl]phenyl]-3-phenylurea

1-[2,4-difluoro-5-[7-[(4-methoxyphenyl)methyl-methylamino]-1,2-dihydro-1,6-naphthyridin-3-yl]phenyl]-3-phenylurea (PubChem CID 151464180) has the molecular formula C30H27F2N5O2 and a molecular weight of 527.58 g/mol. Its IUPAC name is 1-[2,4-difluoro-5-[7-[(4-methoxyphenyl)methyl-methylamino]-1,2-dihydro-1,6-naphthyridin-3-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2,4-difluoro-5-[7-[(4-methoxyphenyl)methyl-methylamino]-1,2-dihydro-1,6-naphthyridin-3-yl]phenyl]-3-phenylurea
PubChem CID151464180
Molecular FormulaC30H27F2N5O2
Molecular Weight527.58 g/mol
Exact Mass527.21
IUPAC Name1-[2,4-difluoro-5-[7-[(4-methoxyphenyl)methyl-methylamino]-1,2-dihydro-1,6-naphthyridin-3-yl]phenyl]-3-phenylurea
SMILESCOc1ccc(CN(C)c2cc3c(cn2)C=C(c2cc(NC(=O)Nc4ccccc4)c(F)cc2F)CN3)cc1
InChIInChI=1S/C30H27F2N5O2/c1-37(18-19-8-10-23(39-2)11-9-19)29-15-27-21(17-34-29)12-20(16-33-27)24-13-28(26(32)14-25(24)31)36-30(38)35-22-6-4-3-5-7-22/h3-15,17,33H,16,18H2,1-2H3,(H2,35,36,38)
InChIKeyPJCGORNHHHZBRT-UHFFFAOYSA-N
XLogP6.61
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.58
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-chloro-5-[1-ethyl-7-[(4-methoxyphenyl)methyl-methylamino]-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluoro-5-methylphenyl)urea
CID 86713670
1-[4-chloro-5-[1-ethyl-7-[(4-methoxyphenyl)methyl-methylamino]-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]urea
CID 86713676
2-[benzyl(methyl)amino]-N-(2,5-dimethoxyphenyl)pyridine-4-carboxamide
CID 109170343
1-[[4-[[methyl(pyridin-2-yl)amino]methyl]phenyl]methyl]-3-phenylurea
CID 69171147
1-[[2-(4-methoxyphenyl)acetyl]amino]-3-phenylurea
CID 968636
1-[7-(4-methoxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-3-phenylurea
CID 122639252
2-(N-benzyl-4-methoxyanilino)-N-[(2-fluorophenyl)carbamoyl]acetamide
CID 16610917
N-[5-[benzyl(methyl)amino]-2-pyridinyl]-2-(4-methoxyphenyl)acetamide
CID 113026912
2-[benzyl(methyl)amino]-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide
CID 109256748
6-(ethylaminomethyl)-N-[(4-methoxyphenyl)methyl]-N-methylpyrazin-2-amine
CID 66449264
1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylurea
CID 1430675
1-[(3-methoxyphenyl)methyl]-1-methyl-3-[3-(phenylcarbamoylamino)phenyl]urea
CID 55698533

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-difluoro-5-[7-[(4-methoxyphenyl)methyl-methylamino]-1,2-dihydro-1,6-naphthyridin-3-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[2,4-difluoro-5-[7-[(4-methoxyphenyl)methyl-methylamino]-1,2-dihydro-1,6-naphthyridin-3-yl]phenyl]-3-phenylurea (CID 151464180) is 1-[2,4-difluoro-5-[7-[(4-methoxyphenyl)methyl-methylamino]-1,2-dihydro-1,6-naphthyridin-3-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[2,4-difluoro-5-[7-[(4-methoxyphenyl)methyl-methylamino]-1,2-dihydro-1,6-naphthyridin-3-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[2,4-difluoro-5-[7-[(4-methoxyphenyl)methyl-methylamino]-1,2-dihydro-1,6-naphthyridin-3-yl]phenyl]-3-phenylurea is COc1ccc(CN(C)c2cc3c(cn2)C=C(c2cc(NC(=O)Nc4ccccc4)c(F)cc2F)CN3)cc1.
What is the InChIKey of 1-[2,4-difluoro-5-[7-[(4-methoxyphenyl)methyl-methylamino]-1,2-dihydro-1,6-naphthyridin-3-yl]phenyl]-3-phenylurea?
The InChIKey is PJCGORNHHHZBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N5O2/c1-37(18-19-8-10-23(39-2)11-9-19)29-15-27-21(17-34-29)12-20(16-33-27)24-13-28(26(32)14-25(24)31)36-30(38)35-22-6-4-3-5-7-22/h3-15,17,33H,16,18H2,1-2H3,(H2,35,36,38).
What are the key properties of 1-[2,4-difluoro-5-[7-[(4-methoxyphenyl)methyl-methylamino]-1,2-dihydro-1,6-naphthyridin-3-yl]phenyl]-3-phenylurea?
1-[2,4-difluoro-5-[7-[(4-methoxyphenyl)methyl-methylamino]-1,2-dihydro-1,6-naphthyridin-3-yl]phenyl]-3-phenylurea has a molecular weight of 527.58 g/mol, XLogP of 6.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-difluoro-5-[7-[(4-methoxyphenyl)methyl-methylamino]-1,2-dihydro-1,6-naphthyridin-3-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 151464180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).