1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[1-(6-ethylpyrimidin-4-yl)-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]-4-methylphenyl]urea

C29H30ClF3N8O2 — CID 59173443

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[1-(6-ethylpyrimidin-4-yl)-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]-4-methylphenyl]urea
SMILESCCc1cc(-n2nc(CN3CCOCC3)cc2Nc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)ncn1
InChIInChI=1S/C29H30ClF3N8O2/c1-3-19-14-26(35-17-34-19)41-27(15-22(39-41)16-40-8-10-43-11-9-40)38-25-13-21(5-4-18(25)2)37-28(42)36-20-6-7-24(30)23(12-20)29(31,32)33/h4-7,12-15,17,38H,3,8-11,16H2,1-2H3,(H2,36,37,42)
InChIKeyMTIZRTYETDUDID-UHFFFAOYSA-N
MW615.06 g/mol
LogP6.43
Rot. Bonds8

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[1-(6-ethylpyrimidin-4-yl)-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]-4-methylphenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[1-(6-ethylpyrimidin-4-yl)-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]-4-methylphenyl]urea (PubChem CID 59173443) has the molecular formula C29H30ClF3N8O2 and a molecular weight of 615.06 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[1-(6-ethylpyrimidin-4-yl)-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]-4-methylphenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[1-(6-ethylpyrimidin-4-yl)-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]-4-methylphenyl]urea
PubChem CID59173443
Molecular FormulaC29H30ClF3N8O2
Molecular Weight615.06 g/mol
Exact Mass614.21
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[1-(6-ethylpyrimidin-4-yl)-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]-4-methylphenyl]urea
SMILESCCc1cc(-n2nc(CN3CCOCC3)cc2Nc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)ncn1
InChIInChI=1S/C29H30ClF3N8O2/c1-3-19-14-26(35-17-34-19)41-27(15-22(39-41)16-40-8-10-43-11-9-40)38-25-13-21(5-4-18(25)2)37-28(42)36-20-6-7-24(30)23(12-20)29(31,32)33/h4-7,12-15,17,38H,3,8-11,16H2,1-2H3,(H2,36,37,42)
InChIKeyMTIZRTYETDUDID-UHFFFAOYSA-N
XLogP6.43
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.06
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[1-(6-ethylpyrimidin-4-yl)-3-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]-4-methylphenyl]urea (CID 59173443) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[1-(6-ethylpyrimidin-4-yl)-3-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]-4-methylphenyl]urea is CCc1cc(-n2nc(CN3CCOCC3)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-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]-4-methylphenyl]urea?
The InChIKey is MTIZRTYETDUDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF3N8O2/c1-3-19-14-26(35-17-34-19)41-27(15-22(39-41)16-40-8-10-43-11-9-40)38-25-13-21(5-4-18(25)2)37-28(42)36-20-6-7-24(30)23(12-20)29(31,32)33/h4-7,12-15,17,38H,3,8-11,16H2,1-2H3,(H2,36,37,42).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[1-(6-ethylpyrimidin-4-yl)-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]-4-methylphenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[1-(6-ethylpyrimidin-4-yl)-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]-4-methylphenyl]urea has a molecular weight of 615.06 g/mol, XLogP of 6.43, 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-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]-4-methylphenyl]urea is sourced from PubChem (CID 59173443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).