1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[3-[(dimethylamino)methyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]urea

C26H27ClF3N9O — CID 68702135

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[3-[(dimethylamino)methyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]urea
SMILESCNc1cc(-n2nc(CN(C)C)cc2Nc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)ncn1
InChIInChI=1S/C26H27ClF3N9O/c1-15-5-6-17(35-25(40)34-16-7-8-20(27)19(9-16)26(28,29)30)10-21(15)36-24-11-18(13-38(3)4)37-39(24)23-12-22(31-2)32-14-33-23/h5-12,14,36H,13H2,1-4H3,(H,31,32,33)(H2,34,35,40)
InChIKeyJBNNHKJGXJTZSA-UHFFFAOYSA-N
MW574.01 g/mol
LogP6.13
Rot. Bonds8

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[3-[(dimethylamino)methyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[3-[(dimethylamino)methyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]urea (PubChem CID 68702135) has the molecular formula C26H27ClF3N9O and a molecular weight of 574.01 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[3-[(dimethylamino)methyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[3-[(dimethylamino)methyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]urea
PubChem CID68702135
Molecular FormulaC26H27ClF3N9O
Molecular Weight574.01 g/mol
Exact Mass573.20
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[3-[(dimethylamino)methyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]urea
SMILESCNc1cc(-n2nc(CN(C)C)cc2Nc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)ncn1
InChIInChI=1S/C26H27ClF3N9O/c1-15-5-6-17(35-25(40)34-16-7-8-20(27)19(9-16)26(28,29)30)10-21(15)36-24-11-18(13-38(3)4)37-39(24)23-12-22(31-2)32-14-33-23/h5-12,14,36H,13H2,1-4H3,(H,31,32,33)(H2,34,35,40)
InChIKeyJBNNHKJGXJTZSA-UHFFFAOYSA-N
XLogP6.13
TPSA112.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.01
LogP ≤ 56.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[3-[(dimethylamino)methyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[3-[(dimethylamino)methyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]urea (CID 68702135) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[3-[(dimethylamino)methyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[3-[(dimethylamino)methyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[3-[(dimethylamino)methyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]urea is CNc1cc(-n2nc(CN(C)C)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-[[3-[(dimethylamino)methyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]urea?
The InChIKey is JBNNHKJGXJTZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N9O/c1-15-5-6-17(35-25(40)34-16-7-8-20(27)19(9-16)26(28,29)30)10-21(15)36-24-11-18(13-38(3)4)37-39(24)23-12-22(31-2)32-14-33-23/h5-12,14,36H,13H2,1-4H3,(H,31,32,33)(H2,34,35,40).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[3-[(dimethylamino)methyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[3-[(dimethylamino)methyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]urea has a molecular weight of 574.01 g/mol, XLogP of 6.13, 8 rotatable bonds, 4 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-[[3-[(dimethylamino)methyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]urea is sourced from PubChem (CID 68702135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).