4-[4-(difluoromethoxy)phenyl]-6-N-[5-fluoro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]-3-N-methylpyridazine-3,6-diamine

C21H21F4N7O — CID 176801026

IUPAC4-[4-(difluoromethoxy)phenyl]-6-N-[5-fluoro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]-3-N-methylpyridazine-3,6-diamine
SMILESCNc1nnc(Nc2nc(N3CCC(F)CC3)ncc2F)cc1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H21F4N7O/c1-26-18-15(12-2-4-14(5-3-12)33-20(24)25)10-17(30-31-18)28-19-16(23)11-27-21(29-19)32-8-6-13(22)7-9-32/h2-5,10-11,13,20H,6-9H2,1H3,(H,26,31)(H,27,28,29,30)
InChIKeyTYJVBDMOWCDKAQ-UHFFFAOYSA-N
MW463.44 g/mol
LogP4.40
Rot. Bonds7

About 4-[4-(difluoromethoxy)phenyl]-6-N-[5-fluoro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]-3-N-methylpyridazine-3,6-diamine

4-[4-(difluoromethoxy)phenyl]-6-N-[5-fluoro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]-3-N-methylpyridazine-3,6-diamine (PubChem CID 176801026) has the molecular formula C21H21F4N7O and a molecular weight of 463.44 g/mol. Its IUPAC name is 4-[4-(difluoromethoxy)phenyl]-6-N-[5-fluoro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]-3-N-methylpyridazine-3,6-diamine.

Molecular Properties

Compound Name4-[4-(difluoromethoxy)phenyl]-6-N-[5-fluoro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]-3-N-methylpyridazine-3,6-diamine
PubChem CID176801026
Molecular FormulaC21H21F4N7O
Molecular Weight463.44 g/mol
Exact Mass463.17
IUPAC Name4-[4-(difluoromethoxy)phenyl]-6-N-[5-fluoro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]-3-N-methylpyridazine-3,6-diamine
SMILESCNc1nnc(Nc2nc(N3CCC(F)CC3)ncc2F)cc1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H21F4N7O/c1-26-18-15(12-2-4-14(5-3-12)33-20(24)25)10-17(30-31-18)28-19-16(23)11-27-21(29-19)32-8-6-13(22)7-9-32/h2-5,10-11,13,20H,6-9H2,1H3,(H,26,31)(H,27,28,29,30)
InChIKeyTYJVBDMOWCDKAQ-UHFFFAOYSA-N
XLogP4.40
TPSA88.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.44
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[4-(difluoromethoxy)phenyl]-6-[(5-fluoro-2-morpholin-4-ylpyrimidin-4-yl)amino]pyridazin-3-yl]ethanone
CID 169200916
4-[4-(difluoromethoxy)phenyl]-6-[[2-(2,6-dimethylmorpholin-4-yl)-5-fluoropyrimidin-4-yl]amino]pyridazine-3-carboxylic acid
CID 176801035
4-[4-(difluoromethoxy)phenyl]-6-[[5-fluoro-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]amino]pyridazine-3-carbaldehyde
CID 169200362
1-[4-[4-(difluoromethoxy)phenyl]-6-[[5-fluoro-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]amino]pyridazin-3-yl]ethanone
CID 169200838
5-[4-(difluoromethoxy)phenyl]-3-[[2-(4,4-dimethylpiperidin-1-yl)-5-fluoropyrimidin-4-yl]amino]-1H-pyridin-2-one
CID 176800998
6-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-N-methyl-4-[4-(trifluoromethoxy)phenyl]pyridazine-3-carboxamide
CID 169200981
N-[5-[4-(difluoromethoxy)phenyl]-2-methoxy-3-pyridinyl]-2-(4-fluoropiperidin-1-yl)pyrimidin-4-amine;ethane
CID 169200961
methyl 6-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-4-[4-(trifluoromethoxy)phenyl]pyridazine-3-carboxylate
CID 176801018
6-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-N-methyl-4-(4-methylphenyl)pyridazine-3-carboxamide
CID 169200870
N-[5-[4-(difluoromethoxy)phenyl]-2-methoxy-3-pyridinyl]-2-(4-methylpiperidin-1-yl)pyrimidin-4-amine
CID 176800995
2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[5-[4-(difluoromethoxy)phenyl]pyridazin-3-yl]pyrimidin-4-amine
CID 171576676
N-[5-[4-(difluoromethoxy)phenyl]pyridazin-3-yl]-6-fluoro-2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-amine;molecular hydrogen
CID 169200827

Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethoxy)phenyl]-6-N-[5-fluoro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]-3-N-methylpyridazine-3,6-diamine?
The IUPAC name of 4-[4-(difluoromethoxy)phenyl]-6-N-[5-fluoro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]-3-N-methylpyridazine-3,6-diamine (CID 176801026) is 4-[4-(difluoromethoxy)phenyl]-6-N-[5-fluoro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]-3-N-methylpyridazine-3,6-diamine.
What is the SMILES notation for 4-[4-(difluoromethoxy)phenyl]-6-N-[5-fluoro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]-3-N-methylpyridazine-3,6-diamine?
The canonical SMILES for 4-[4-(difluoromethoxy)phenyl]-6-N-[5-fluoro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]-3-N-methylpyridazine-3,6-diamine is CNc1nnc(Nc2nc(N3CCC(F)CC3)ncc2F)cc1-c1ccc(OC(F)F)cc1.
What is the InChIKey of 4-[4-(difluoromethoxy)phenyl]-6-N-[5-fluoro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]-3-N-methylpyridazine-3,6-diamine?
The InChIKey is TYJVBDMOWCDKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N7O/c1-26-18-15(12-2-4-14(5-3-12)33-20(24)25)10-17(30-31-18)28-19-16(23)11-27-21(29-19)32-8-6-13(22)7-9-32/h2-5,10-11,13,20H,6-9H2,1H3,(H,26,31)(H,27,28,29,30).
What are the key properties of 4-[4-(difluoromethoxy)phenyl]-6-N-[5-fluoro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]-3-N-methylpyridazine-3,6-diamine?
4-[4-(difluoromethoxy)phenyl]-6-N-[5-fluoro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]-3-N-methylpyridazine-3,6-diamine has a molecular weight of 463.44 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethoxy)phenyl]-6-N-[5-fluoro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]-3-N-methylpyridazine-3,6-diamine is sourced from PubChem (CID 176801026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).