1-[3-[(4-acetylpiperazin-1-yl)methyl]-2,6-difluorophenyl]-3-(6-methyl-3-pyridinyl)urea;1-[2,6-difluoro-3-(piperidin-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea

C39H45F4N9O3 — CID 160795142

IUPAC1-[3-[(4-acetylpiperazin-1-yl)methyl]-2,6-difluorophenyl]-3-(6-methyl-3-pyridinyl)urea;1-[2,6-difluoro-3-(piperidin-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea
SMILESCC(=O)N1CCN(Cc2ccc(F)c(NC(=O)Nc3ccc(C)nc3)c2F)CC1.Cc1ccc(NC(=O)Nc2c(F)ccc(CN3CCCCC3)c2F)cn1
InChIInChI=1S/C20H23F2N5O2.C19H22F2N4O/c1-13-3-5-16(11-23-13)24-20(29)25-19-17(21)6-4-15(18(19)22)12-26-7-9-27(10-8-26)14(2)28;1-13-5-7-15(11-22-13)23-19(26)24-18-16(20)8-6-14(17(18)21)12-25-9-3-2-4-10-25/h3-6,11H,7-10,12H2,1-2H3,(H2,24,25,29);5-8,11H,2-4,9-10,12H2,1H3,(H2,23,24,26)
InChIKeySCINLVMYFCNTFX-UHFFFAOYSA-N
MW763.84 g/mol
LogP7.27
Rot. Bonds8

About 1-[3-[(4-acetylpiperazin-1-yl)methyl]-2,6-difluorophenyl]-3-(6-methyl-3-pyridinyl)urea;1-[2,6-difluoro-3-(piperidin-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea

1-[3-[(4-acetylpiperazin-1-yl)methyl]-2,6-difluorophenyl]-3-(6-methyl-3-pyridinyl)urea;1-[2,6-difluoro-3-(piperidin-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea (PubChem CID 160795142) has the molecular formula C39H45F4N9O3 and a molecular weight of 763.84 g/mol. Its IUPAC name is 1-[3-[(4-acetylpiperazin-1-yl)methyl]-2,6-difluorophenyl]-3-(6-methyl-3-pyridinyl)urea;1-[2,6-difluoro-3-(piperidin-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[3-[(4-acetylpiperazin-1-yl)methyl]-2,6-difluorophenyl]-3-(6-methyl-3-pyridinyl)urea;1-[2,6-difluoro-3-(piperidin-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea
PubChem CID160795142
Molecular FormulaC39H45F4N9O3
Molecular Weight763.84 g/mol
Exact Mass763.36
IUPAC Name1-[3-[(4-acetylpiperazin-1-yl)methyl]-2,6-difluorophenyl]-3-(6-methyl-3-pyridinyl)urea;1-[2,6-difluoro-3-(piperidin-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea
SMILESCC(=O)N1CCN(Cc2ccc(F)c(NC(=O)Nc3ccc(C)nc3)c2F)CC1.Cc1ccc(NC(=O)Nc2c(F)ccc(CN3CCCCC3)c2F)cn1
InChIInChI=1S/C20H23F2N5O2.C19H22F2N4O/c1-13-3-5-16(11-23-13)24-20(29)25-19-17(21)6-4-15(18(19)22)12-26-7-9-27(10-8-26)14(2)28;1-13-5-7-15(11-22-13)23-19(26)24-18-16(20)8-6-14(17(18)21)12-25-9-3-2-4-10-25/h3-6,11H,7-10,12H2,1-2H3,(H2,24,25,29);5-8,11H,2-4,9-10,12H2,1H3,(H2,23,24,26)
InChIKeySCINLVMYFCNTFX-UHFFFAOYSA-N
XLogP7.27
TPSA134.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.84
LogP ≤ 57.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[3-[(4-acetylpiperazin-1-yl)methyl]-2,6-difluorophenyl]-3-(6-methyl-3-pyridinyl)urea;1-[2,6-difluoro-3-(piperidin-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea with MolForge

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Related Compounds

CID 89490430
CID 89490430
tert-butyl 4-[[2,4-difluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
CID 58919238
4-[[2,5-difluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid
CID 68551238
methyl 4-[[2,4-difluoro-3-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate
CID 68764802
1-[3-[(4-cyclopropylsulfonylpiperazin-1-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 23641795
N-[2-[acetyl-[4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazin-1-yl]amino]ethyl]-N-methylacetamide
CID 68549478
1-[3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;carbanide;methyl 4-[(3-amino-2-fluorophenyl)methyl]piperazine-1-carboxylate;methyl 4-[(2-fluoro-3-nitrophenyl)methyl]piperazine-1-carboxylate;N-(6-methyl-3-pyridinyl)acetamide;palladium;dihydrochloride
CID 167556579
1-[4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)amino]phenyl]methyl]piperazin-1-yl]ethanone
CID 156534539
1-[2-fluoro-3-[[(3R)-3-methyl-4-(morpholine-4-carbonyl)piperazin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 68543335
1-[3-[(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 67334853
methyl 4-[(3-amino-2-fluorophenyl)methyl]piperazine-1-carboxylate;methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate;phenyl N-(6-methyl-3-pyridinyl)carbamate
CID 167708858
1-[3-[(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66677192

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-acetylpiperazin-1-yl)methyl]-2,6-difluorophenyl]-3-(6-methyl-3-pyridinyl)urea;1-[2,6-difluoro-3-(piperidin-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea?
The IUPAC name of 1-[3-[(4-acetylpiperazin-1-yl)methyl]-2,6-difluorophenyl]-3-(6-methyl-3-pyridinyl)urea;1-[2,6-difluoro-3-(piperidin-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea (CID 160795142) is 1-[3-[(4-acetylpiperazin-1-yl)methyl]-2,6-difluorophenyl]-3-(6-methyl-3-pyridinyl)urea;1-[2,6-difluoro-3-(piperidin-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea.
What is the SMILES notation for 1-[3-[(4-acetylpiperazin-1-yl)methyl]-2,6-difluorophenyl]-3-(6-methyl-3-pyridinyl)urea;1-[2,6-difluoro-3-(piperidin-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea?
The canonical SMILES for 1-[3-[(4-acetylpiperazin-1-yl)methyl]-2,6-difluorophenyl]-3-(6-methyl-3-pyridinyl)urea;1-[2,6-difluoro-3-(piperidin-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea is CC(=O)N1CCN(Cc2ccc(F)c(NC(=O)Nc3ccc(C)nc3)c2F)CC1.Cc1ccc(NC(=O)Nc2c(F)ccc(CN3CCCCC3)c2F)cn1.
What is the InChIKey of 1-[3-[(4-acetylpiperazin-1-yl)methyl]-2,6-difluorophenyl]-3-(6-methyl-3-pyridinyl)urea;1-[2,6-difluoro-3-(piperidin-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea?
The InChIKey is SCINLVMYFCNTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N5O2.C19H22F2N4O/c1-13-3-5-16(11-23-13)24-20(29)25-19-17(21)6-4-15(18(19)22)12-26-7-9-27(10-8-26)14(2)28;1-13-5-7-15(11-22-13)23-19(26)24-18-16(20)8-6-14(17(18)21)12-25-9-3-2-4-10-25/h3-6,11H,7-10,12H2,1-2H3,(H2,24,25,29);5-8,11H,2-4,9-10,12H2,1H3,(H2,23,24,26).
What are the key properties of 1-[3-[(4-acetylpiperazin-1-yl)methyl]-2,6-difluorophenyl]-3-(6-methyl-3-pyridinyl)urea;1-[2,6-difluoro-3-(piperidin-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea?
1-[3-[(4-acetylpiperazin-1-yl)methyl]-2,6-difluorophenyl]-3-(6-methyl-3-pyridinyl)urea;1-[2,6-difluoro-3-(piperidin-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea has a molecular weight of 763.84 g/mol, XLogP of 7.27, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-acetylpiperazin-1-yl)methyl]-2,6-difluorophenyl]-3-(6-methyl-3-pyridinyl)urea;1-[2,6-difluoro-3-(piperidin-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea is sourced from PubChem (CID 160795142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).