1-ethyl-3-[6-[2-fluoro-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-7-methyl-1H-imidazo[4,5-b]pyridin-2-yl]urea

C25H24FN7O2 — CID 170215673

IUPAC1-ethyl-3-[6-[2-fluoro-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-7-methyl-1H-imidazo[4,5-b]pyridin-2-yl]urea
SMILESCCNC(=O)Nc1nc2ncc(-c3cc(Cc4n[nH]c(=O)c5c4=CCCC=5)ccc3F)c(C)c2[nH]1
InChIInChI=1S/C25H24FN7O2/c1-3-27-25(35)31-24-29-21-13(2)18(12-28-22(21)30-24)17-10-14(8-9-19(17)26)11-20-15-6-4-5-7-16(15)23(34)33-32-20/h6-10,12H,3-5,11H2,1-2H3,(H,33,34)(H3,27,28,29,30,31,35)
InChIKeyJETMTHFIBDNFCN-UHFFFAOYSA-N
MW473.51 g/mol
LogP2.24
Rot. Bonds5

About 1-ethyl-3-[6-[2-fluoro-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-7-methyl-1H-imidazo[4,5-b]pyridin-2-yl]urea

1-ethyl-3-[6-[2-fluoro-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-7-methyl-1H-imidazo[4,5-b]pyridin-2-yl]urea (PubChem CID 170215673) has the molecular formula C25H24FN7O2 and a molecular weight of 473.51 g/mol. Its IUPAC name is 1-ethyl-3-[6-[2-fluoro-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-7-methyl-1H-imidazo[4,5-b]pyridin-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[6-[2-fluoro-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-7-methyl-1H-imidazo[4,5-b]pyridin-2-yl]urea
PubChem CID170215673
Molecular FormulaC25H24FN7O2
Molecular Weight473.51 g/mol
Exact Mass473.20
IUPAC Name1-ethyl-3-[6-[2-fluoro-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-7-methyl-1H-imidazo[4,5-b]pyridin-2-yl]urea
SMILESCCNC(=O)Nc1nc2ncc(-c3cc(Cc4n[nH]c(=O)c5c4=CCCC=5)ccc3F)c(C)c2[nH]1
InChIInChI=1S/C25H24FN7O2/c1-3-27-25(35)31-24-29-21-13(2)18(12-28-22(21)30-24)17-10-14(8-9-19(17)26)11-20-15-6-4-5-7-16(15)23(34)33-32-20/h6-10,12H,3-5,11H2,1-2H3,(H,33,34)(H3,27,28,29,30,31,35)
InChIKeyJETMTHFIBDNFCN-UHFFFAOYSA-N
XLogP2.24
TPSA128.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-ethyl-3-[6-[2-fluoro-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-7-methyl-1H-imidazo[4,5-b]pyridin-2-yl]urea with MolForge

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Related Compounds

1-cyclobutyl-3-[6-[2-fluoro-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]urea
CID 145426179
1-ethyl-3-[6-[2-fluoro-5-[(8-fluoro-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]urea
CID 145426159
ethyl N-[6-[2-methoxy-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]carbamate
CID 170214939
1-ethyl-3-[6-[2-fluoro-5-[(7-methyl-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea
CID 158872406
6-[[4-fluoro-3-(6-methyl-3-pyridinyl)phenyl]methyl]-4H-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one
CID 160902242
1-[2-(dimethylamino)ethyl]-3-[6-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3H-indol-2-yl]urea
CID 148789385
1-ethyl-3-[2-[4-fluoro-3-[2-fluoro-5-[2-(4-fluorophenyl)-7-(2-methoxyethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl]phenyl]-3-(4-fluorophenyl)pyrido[2,3-b]pyrazin-7-yl]urea
CID 177046818
1-[6-[5-cyano-6-(methylamino)-3-pyridinyl]-4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-3-ethylurea
CID 58023218
4-[[4-fluoro-3-[2-(methylamino)-3H-benzimidazol-5-yl]phenyl]methyl]-2H-phthalazin-1-one
CID 166667486
1-ethyl-3-(3-fluoro-4-hydroxyphenyl)urea
CID 64781275
[6-[2-fluoro-5-[(7-methyl-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl] carbamate
CID 175274580
3-fluoro-4-methyl-N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]benzamide
CID 69043490

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-[2-fluoro-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-7-methyl-1H-imidazo[4,5-b]pyridin-2-yl]urea?
The IUPAC name of 1-ethyl-3-[6-[2-fluoro-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-7-methyl-1H-imidazo[4,5-b]pyridin-2-yl]urea (CID 170215673) is 1-ethyl-3-[6-[2-fluoro-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-7-methyl-1H-imidazo[4,5-b]pyridin-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[6-[2-fluoro-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-7-methyl-1H-imidazo[4,5-b]pyridin-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[6-[2-fluoro-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-7-methyl-1H-imidazo[4,5-b]pyridin-2-yl]urea is CCNC(=O)Nc1nc2ncc(-c3cc(Cc4n[nH]c(=O)c5c4=CCCC=5)ccc3F)c(C)c2[nH]1.
What is the InChIKey of 1-ethyl-3-[6-[2-fluoro-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-7-methyl-1H-imidazo[4,5-b]pyridin-2-yl]urea?
The InChIKey is JETMTHFIBDNFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7O2/c1-3-27-25(35)31-24-29-21-13(2)18(12-28-22(21)30-24)17-10-14(8-9-19(17)26)11-20-15-6-4-5-7-16(15)23(34)33-32-20/h6-10,12H,3-5,11H2,1-2H3,(H,33,34)(H3,27,28,29,30,31,35).
What are the key properties of 1-ethyl-3-[6-[2-fluoro-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-7-methyl-1H-imidazo[4,5-b]pyridin-2-yl]urea?
1-ethyl-3-[6-[2-fluoro-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-7-methyl-1H-imidazo[4,5-b]pyridin-2-yl]urea has a molecular weight of 473.51 g/mol, XLogP of 2.24, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[6-[2-fluoro-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-7-methyl-1H-imidazo[4,5-b]pyridin-2-yl]urea is sourced from PubChem (CID 170215673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).