1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[2-(oxan-4-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]urea

C32H37F3N10O3 — CID 163215590

IUPAC1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[2-(oxan-4-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]urea
SMILESCc1c(-c2ccnn2C)nnc(N2CCC(NC(=O)Nc3ccc(Oc4nc(NC5CCOCC5)ncc4C(F)(F)F)cc3)CC2)c1C
InChIInChI=1S/C32H37F3N10O3/c1-19-20(2)28(43-42-27(19)26-8-13-37-44(26)3)45-14-9-22(10-15-45)40-31(46)39-21-4-6-24(7-5-21)48-29-25(32(33,34)35)18-36-30(41-29)38-23-11-16-47-17-12-23/h4-8,13,18,22-23H,9-12,14-17H2,1-3H3,(H,36,38,41)(H2,39,40,46)
InChIKeyMQWIJXYSCRSEOB-UHFFFAOYSA-N
MW666.71 g/mol
LogP5.48
Rot. Bonds8

About 1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[2-(oxan-4-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]urea

1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[2-(oxan-4-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 163215590) has the molecular formula C32H37F3N10O3 and a molecular weight of 666.71 g/mol. Its IUPAC name is 1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[2-(oxan-4-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[2-(oxan-4-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]urea
PubChem CID163215590
Molecular FormulaC32H37F3N10O3
Molecular Weight666.71 g/mol
Exact Mass666.30
IUPAC Name1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[2-(oxan-4-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]urea
SMILESCc1c(-c2ccnn2C)nnc(N2CCC(NC(=O)Nc3ccc(Oc4nc(NC5CCOCC5)ncc4C(F)(F)F)cc3)CC2)c1C
InChIInChI=1S/C32H37F3N10O3/c1-19-20(2)28(43-42-27(19)26-8-13-37-44(26)3)45-14-9-22(10-15-45)40-31(46)39-21-4-6-24(7-5-21)48-29-25(32(33,34)35)18-36-30(41-29)38-23-11-16-47-17-12-23/h4-8,13,18,22-23H,9-12,14-17H2,1-3H3,(H,36,38,41)(H2,39,40,46)
InChIKeyMQWIJXYSCRSEOB-UHFFFAOYSA-N
XLogP5.48
TPSA144.24 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.71
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[2-(oxan-4-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-3-methoxy-7-methyl-13,17-dioxa-5,8,10,19,20,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),20,22-heptaen-9-one
CID 168281665
1-(Dimethylamino)-3-(4-(4-(6-morpholinopyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-ylamino)phenoxy)propan-2-ol
CID 10239038
1-(2-(2-morpholinopyrimidin-4-yloxy)benzyl)-3-(3-t-butyl-1-p-tolyl-1H-pyrazol-5-yl)urea
CID 16119000
1-[3-Tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-fluoro-4-(3-morpholin-4-ylpyrido[2,3-b]pyrazin-8-yl)oxyphenyl]urea
CID 44132532
1-(2-(2-morpholinopyrimidin-4-yloxy)-5-(trifluoromethyl)benzyl)-3-(3-t-butyl-1-p-tolyl-1H-pyrazol-5-yl)urea
CID 59151856
1-(2-(2-morpholinopyrimidin-4-yloxy)-3,5-difluorobenzyl)-3-(3-t-butyl-1-p-tolyl-1H-pyrazol-5-yl)urea
CID 59151869
1-(2-(2-morpholinopyrimidin-4-yloxy)-3-methyl-5-fluorobenzyl)-3-(3-t-butyl-1-p-tolyl-1H-pyrazol-5-yl)urea
CID 59151884
1-(2-(2-morpholinopyrimidin-4-yloxy)-5-fluorobenzyl)-3-(3-t-butyl-1-p-tolyl-1H-pyrazol-5-yl)urea
CID 59151928
1-[4-(1-Methylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 71575215
1-[4-[[2-[4-[2-(Diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 127047818
1-[4-[5-Chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]-3-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]urea
CID 163215591
1-[1-[4,5-Dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]oxyphenyl]urea
CID 163215596

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[2-(oxan-4-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[2-(oxan-4-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]urea (CID 163215590) is 1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[2-(oxan-4-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[2-(oxan-4-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[2-(oxan-4-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]urea is Cc1c(-c2ccnn2C)nnc(N2CCC(NC(=O)Nc3ccc(Oc4nc(NC5CCOCC5)ncc4C(F)(F)F)cc3)CC2)c1C.
What is the InChIKey of 1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[2-(oxan-4-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is MQWIJXYSCRSEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N10O3/c1-19-20(2)28(43-42-27(19)26-8-13-37-44(26)3)45-14-9-22(10-15-45)40-31(46)39-21-4-6-24(7-5-21)48-29-25(32(33,34)35)18-36-30(41-29)38-23-11-16-47-17-12-23/h4-8,13,18,22-23H,9-12,14-17H2,1-3H3,(H,36,38,41)(H2,39,40,46).
What are the key properties of 1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[2-(oxan-4-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]urea?
1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[2-(oxan-4-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 666.71 g/mol, XLogP of 5.48, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[2-(oxan-4-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 163215590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).