3-[6-(4-ethoxy-3-fluorophenyl)-2-[(1-ethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-1-ol

C37H40F2N10O3 — CID 123930163

IUPAC3-[6-(4-ethoxy-3-fluorophenyl)-2-[(1-ethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-1-ol
SMILESCCOc1ccc(-c2nc(Nc3cnn(C(CCO)c4nc(Nc5cnn(CC)c5)nc(-c5ccc(OCC)c(F)c5)c4C)c3)ncc2C)cc1F
InChIInChI=1S/C37H40F2N10O3/c1-6-48-20-26(18-41-48)44-37-46-34(25-10-12-32(52-8-3)29(39)16-25)23(5)35(47-37)30(13-14-50)49-21-27(19-42-49)43-36-40-17-22(4)33(45-36)24-9-11-31(51-7-2)28(38)15-24/h9-12,15-21,30,50H,6-8,13-14H2,1-5H3,(H,40,43,45)(H,44,46,47)
InChIKeyLUVNKSAEYLFECT-UHFFFAOYSA-N
MW710.79 g/mol
LogP7.16
Rot. Bonds15

About 3-[6-(4-ethoxy-3-fluorophenyl)-2-[(1-ethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-1-ol

3-[6-(4-ethoxy-3-fluorophenyl)-2-[(1-ethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-1-ol (PubChem CID 123930163) has the molecular formula C37H40F2N10O3 and a molecular weight of 710.79 g/mol. Its IUPAC name is 3-[6-(4-ethoxy-3-fluorophenyl)-2-[(1-ethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[6-(4-ethoxy-3-fluorophenyl)-2-[(1-ethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-1-ol
PubChem CID123930163
Molecular FormulaC37H40F2N10O3
Molecular Weight710.79 g/mol
Exact Mass710.33
IUPAC Name3-[6-(4-ethoxy-3-fluorophenyl)-2-[(1-ethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-1-ol
SMILESCCOc1ccc(-c2nc(Nc3cnn(C(CCO)c4nc(Nc5cnn(CC)c5)nc(-c5ccc(OCC)c(F)c5)c4C)c3)ncc2C)cc1F
InChIInChI=1S/C37H40F2N10O3/c1-6-48-20-26(18-41-48)44-37-46-34(25-10-12-32(52-8-3)29(39)16-25)23(5)35(47-37)30(13-14-50)49-21-27(19-42-49)43-36-40-17-22(4)33(45-36)24-9-11-31(51-7-2)28(38)15-24/h9-12,15-21,30,50H,6-8,13-14H2,1-5H3,(H,40,43,45)(H,44,46,47)
InChIKeyLUVNKSAEYLFECT-UHFFFAOYSA-N
XLogP7.16
TPSA149.95 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.79
LogP ≤ 57.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 3-[6-(4-ethoxy-3-fluorophenyl)-2-[(1-ethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-1-ol with MolForge

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Related Compounds

4-Aminopyrazole quinazoline, 8
CID 25138096
2-(3,5-difluoro-4-((3-(5-methoxy-4-((3-methoxypyridin-4-yl)amino)pyrimidin-2-yl)-1H-indazol-1-yl)methyl)phenoxy)ethan-1-ol
CID 118958833
Pyrazolo[1,5-b]pyridazine deriv. 69
CID 6539411
Pyrazolo[1,5-b]pyridazine deriv. 70
CID 6539412
2-(4-(2-(1H-imidazol-1-yl)ethoxy)phenyl)-4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridine
CID 10294883
8-(4-Methoxyphenyl)-N-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59199121
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5-methoxy-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
CID 71611179
US9765058, Example 2-2-10
CID 86580572
N-cyclopentyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-[4-(2-methylpropoxy)phenyl]pyrazolo[1,5-a]pyridin-5-amine
CID 10279213
2-(2,3-Difluorophenyl)-5-[[6-[4-propoxy-2-(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]imidazo[4,5-d]pyridazine
CID 44216905
1-[4-[4-[[9-(4-Methoxyphenyl)-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 56602846
3-[1-[3-Methoxy-4-[[6-(trifluoromethyl)pyridin-3-yl]methoxy]phenyl]ethyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine
CID 118009843

Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-ethoxy-3-fluorophenyl)-2-[(1-ethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-1-ol?
The IUPAC name of 3-[6-(4-ethoxy-3-fluorophenyl)-2-[(1-ethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-1-ol (CID 123930163) is 3-[6-(4-ethoxy-3-fluorophenyl)-2-[(1-ethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[6-(4-ethoxy-3-fluorophenyl)-2-[(1-ethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[6-(4-ethoxy-3-fluorophenyl)-2-[(1-ethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-1-ol is CCOc1ccc(-c2nc(Nc3cnn(C(CCO)c4nc(Nc5cnn(CC)c5)nc(-c5ccc(OCC)c(F)c5)c4C)c3)ncc2C)cc1F.
What is the InChIKey of 3-[6-(4-ethoxy-3-fluorophenyl)-2-[(1-ethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-1-ol?
The InChIKey is LUVNKSAEYLFECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F2N10O3/c1-6-48-20-26(18-41-48)44-37-46-34(25-10-12-32(52-8-3)29(39)16-25)23(5)35(47-37)30(13-14-50)49-21-27(19-42-49)43-36-40-17-22(4)33(45-36)24-9-11-31(51-7-2)28(38)15-24/h9-12,15-21,30,50H,6-8,13-14H2,1-5H3,(H,40,43,45)(H,44,46,47).
What are the key properties of 3-[6-(4-ethoxy-3-fluorophenyl)-2-[(1-ethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-1-ol?
3-[6-(4-ethoxy-3-fluorophenyl)-2-[(1-ethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-1-ol has a molecular weight of 710.79 g/mol, XLogP of 7.16, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-ethoxy-3-fluorophenyl)-2-[(1-ethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-1-ol is sourced from PubChem (CID 123930163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).