1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]urea

C27H29ClF3N9O — CID 59173645

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]urea
SMILESCc1cc(Nc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)n(-c2cc(NCCN(C)C)ncn2)n1
InChIInChI=1S/C27H29ClF3N9O/c1-16-5-6-19(36-26(41)35-18-7-8-21(28)20(12-18)27(29,30)31)13-22(16)37-25-11-17(2)38-40(25)24-14-23(33-15-34-24)32-9-10-39(3)4/h5-8,11-15,37H,9-10H2,1-4H3,(H,32,33,34)(H2,35,36,41)
InChIKeyBOGWIYFJNIGPBR-UHFFFAOYSA-N
MW588.04 g/mol
LogP6.31
Rot. Bonds9

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]urea (PubChem CID 59173645) has the molecular formula C27H29ClF3N9O and a molecular weight of 588.04 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]urea
PubChem CID59173645
Molecular FormulaC27H29ClF3N9O
Molecular Weight588.04 g/mol
Exact Mass587.21
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]urea
SMILESCc1cc(Nc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)n(-c2cc(NCCN(C)C)ncn2)n1
InChIInChI=1S/C27H29ClF3N9O/c1-16-5-6-19(36-26(41)35-18-7-8-21(28)20(12-18)27(29,30)31)13-22(16)37-25-11-17(2)38-40(25)24-14-23(33-15-34-24)32-9-10-39(3)4/h5-8,11-15,37H,9-10H2,1-4H3,(H,32,33,34)(H2,35,36,41)
InChIKeyBOGWIYFJNIGPBR-UHFFFAOYSA-N
XLogP6.31
TPSA112.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.04
LogP ≤ 56.31
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-[[2-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]urea (CID 59173645) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]urea is Cc1cc(Nc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)n(-c2cc(NCCN(C)C)ncn2)n1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]urea?
The InChIKey is BOGWIYFJNIGPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF3N9O/c1-16-5-6-19(36-26(41)35-18-7-8-21(28)20(12-18)27(29,30)31)13-22(16)37-25-11-17(2)38-40(25)24-14-23(33-15-34-24)32-9-10-39(3)4/h5-8,11-15,37H,9-10H2,1-4H3,(H,32,33,34)(H2,35,36,41).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]urea has a molecular weight of 588.04 g/mol, XLogP of 6.31, 9 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-[[2-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]urea is sourced from PubChem (CID 59173645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).