1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[1-(6-ethylpyrimidin-4-yl)-3-[[(2R)-2-methylmorpholin-4-yl]methyl]pyrazol-5-yl]amino]-4-methylphenyl]urea

C30H32ClF3N8O2 — CID 59173672

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[1-(6-ethylpyrimidin-4-yl)-3-[[(2R)-2-methylmorpholin-4-yl]methyl]pyrazol-5-yl]amino]-4-methylphenyl]urea
SMILESCCc1cc(-n2nc(CN3CCO[C@H](C)C3)cc2Nc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)ncn1
InChIInChI=1S/C30H32ClF3N8O2/c1-4-20-13-27(36-17-35-20)42-28(14-23(40-42)16-41-9-10-44-19(3)15-41)39-26-12-22(6-5-18(26)2)38-29(43)37-21-7-8-25(31)24(11-21)30(32,33)34/h5-8,11-14,17,19,39H,4,9-10,15-16H2,1-3H3,(H2,37,38,43)/t19-/m1/s1
InChIKeyRYSCNGIBZYGKRH-LJQANCHMSA-N
MW629.09 g/mol
LogP6.81
Rot. Bonds8

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[1-(6-ethylpyrimidin-4-yl)-3-[[(2R)-2-methylmorpholin-4-yl]methyl]pyrazol-5-yl]amino]-4-methylphenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[1-(6-ethylpyrimidin-4-yl)-3-[[(2R)-2-methylmorpholin-4-yl]methyl]pyrazol-5-yl]amino]-4-methylphenyl]urea (PubChem CID 59173672) has the molecular formula C30H32ClF3N8O2 and a molecular weight of 629.09 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[1-(6-ethylpyrimidin-4-yl)-3-[[(2R)-2-methylmorpholin-4-yl]methyl]pyrazol-5-yl]amino]-4-methylphenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[1-(6-ethylpyrimidin-4-yl)-3-[[(2R)-2-methylmorpholin-4-yl]methyl]pyrazol-5-yl]amino]-4-methylphenyl]urea
PubChem CID59173672
Molecular FormulaC30H32ClF3N8O2
Molecular Weight629.09 g/mol
Exact Mass628.23
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[1-(6-ethylpyrimidin-4-yl)-3-[[(2R)-2-methylmorpholin-4-yl]methyl]pyrazol-5-yl]amino]-4-methylphenyl]urea
SMILESCCc1cc(-n2nc(CN3CCO[C@H](C)C3)cc2Nc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)ncn1
InChIInChI=1S/C30H32ClF3N8O2/c1-4-20-13-27(36-17-35-20)42-28(14-23(40-42)16-41-9-10-44-19(3)15-41)39-26-12-22(6-5-18(26)2)38-29(43)37-21-7-8-25(31)24(11-21)30(32,33)34/h5-8,11-14,17,19,39H,4,9-10,15-16H2,1-3H3,(H2,37,38,43)/t19-/m1/s1
InChIKeyRYSCNGIBZYGKRH-LJQANCHMSA-N
XLogP6.81
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.09
LogP ≤ 56.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[1-(6-ethylpyrimidin-4-yl)-3-[[(2R)-2-methylmorpholin-4-yl]methyl]pyrazol-5-yl]amino]-4-methylphenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[1-(6-ethylpyrimidin-4-yl)-3-[[(2R)-2-methylmorpholin-4-yl]methyl]pyrazol-5-yl]amino]-4-methylphenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[1-(6-ethylpyrimidin-4-yl)-3-[[(2R)-2-methylmorpholin-4-yl]methyl]pyrazol-5-yl]amino]-4-methylphenyl]urea (CID 59173672) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[1-(6-ethylpyrimidin-4-yl)-3-[[(2R)-2-methylmorpholin-4-yl]methyl]pyrazol-5-yl]amino]-4-methylphenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[1-(6-ethylpyrimidin-4-yl)-3-[[(2R)-2-methylmorpholin-4-yl]methyl]pyrazol-5-yl]amino]-4-methylphenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[1-(6-ethylpyrimidin-4-yl)-3-[[(2R)-2-methylmorpholin-4-yl]methyl]pyrazol-5-yl]amino]-4-methylphenyl]urea is CCc1cc(-n2nc(CN3CCO[C@H](C)C3)cc2Nc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)ncn1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[1-(6-ethylpyrimidin-4-yl)-3-[[(2R)-2-methylmorpholin-4-yl]methyl]pyrazol-5-yl]amino]-4-methylphenyl]urea?
The InChIKey is RYSCNGIBZYGKRH-LJQANCHMSA-N. The full InChI is InChI=1S/C30H32ClF3N8O2/c1-4-20-13-27(36-17-35-20)42-28(14-23(40-42)16-41-9-10-44-19(3)15-41)39-26-12-22(6-5-18(26)2)38-29(43)37-21-7-8-25(31)24(11-21)30(32,33)34/h5-8,11-14,17,19,39H,4,9-10,15-16H2,1-3H3,(H2,37,38,43)/t19-/m1/s1.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[1-(6-ethylpyrimidin-4-yl)-3-[[(2R)-2-methylmorpholin-4-yl]methyl]pyrazol-5-yl]amino]-4-methylphenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[1-(6-ethylpyrimidin-4-yl)-3-[[(2R)-2-methylmorpholin-4-yl]methyl]pyrazol-5-yl]amino]-4-methylphenyl]urea has a molecular weight of 629.09 g/mol, XLogP of 6.81, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[1-(6-ethylpyrimidin-4-yl)-3-[[(2R)-2-methylmorpholin-4-yl]methyl]pyrazol-5-yl]amino]-4-methylphenyl]urea is sourced from PubChem (CID 59173672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).