1-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[6-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]urea

C27H30Cl2F3N7O3 — CID 87098583

IUPAC1-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[6-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]urea
SMILESCCN1CCN(Cc2ccc(Nc3cc(NC(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H30Cl2F3N7O3/c1-4-38-7-9-39(10-8-38)14-16-5-6-17(11-18(16)27(30,31)32)35-21-13-22(34-15-33-21)36-26(40)37-25-23(28)19(41-2)12-20(42-3)24(25)29/h5-6,11-13,15H,4,7-10,14H2,1-3H3,(H3,33,34,35,36,37,40)
InChIKeyUXDUSFUFGIJHNA-UHFFFAOYSA-N
MW628.48 g/mol
LogP6.34
Rot. Bonds9

About 1-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[6-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]urea

1-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[6-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]urea (PubChem CID 87098583) has the molecular formula C27H30Cl2F3N7O3 and a molecular weight of 628.48 g/mol. Its IUPAC name is 1-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[6-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]urea.

Molecular Properties

Compound Name1-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[6-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]urea
PubChem CID87098583
Molecular FormulaC27H30Cl2F3N7O3
Molecular Weight628.48 g/mol
Exact Mass627.17
IUPAC Name1-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[6-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]urea
SMILESCCN1CCN(Cc2ccc(Nc3cc(NC(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H30Cl2F3N7O3/c1-4-38-7-9-39(10-8-38)14-16-5-6-17(11-18(16)27(30,31)32)35-21-13-22(34-15-33-21)36-26(40)37-25-23(28)19(41-2)12-20(42-3)24(25)29/h5-6,11-13,15H,4,7-10,14H2,1-3H3,(H3,33,34,35,36,37,40)
InChIKeyUXDUSFUFGIJHNA-UHFFFAOYSA-N
XLogP6.34
TPSA103.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.48
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2,6-dichloro-3,5-dimethoxyanilino)-[[6-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]methanol
CID 162561585
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylurea;methane
CID 160581219
1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]urea
CID 123687280
1-[4-[2-(6-amino-4-methyl-3-pyridinyl)ethynyl]-2-pyridinyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 123481441
3-(6,7-dimethoxyquinazolin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;dihydrochloride
CID 146018965
2,6-dichloro-3,5-dimethoxyaniline;3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylurea;4-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-N-methylpyrimidine-4,6-diamine
CID 158466243
1-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[[4-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-2-yl]methyl]urea
CID 172769457
1-[4-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 123616590
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]pyridin-2-amine
CID 144888954
N-[2-[[6-[cyclopropyl-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl]amino]pyrimidin-4-yl]amino]-5-[(4-ethylpiperazin-1-yl)methyl]phenyl]prop-2-enamide
CID 141498142
4-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-hydroxybenzamide
CID 135385738
1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]-2-pyridinyl]urea
CID 123619558

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[6-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]urea?
The IUPAC name of 1-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[6-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]urea (CID 87098583) is 1-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[6-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]urea.
What is the SMILES notation for 1-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[6-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]urea?
The canonical SMILES for 1-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[6-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]urea is CCN1CCN(Cc2ccc(Nc3cc(NC(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[6-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]urea?
The InChIKey is UXDUSFUFGIJHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2F3N7O3/c1-4-38-7-9-39(10-8-38)14-16-5-6-17(11-18(16)27(30,31)32)35-21-13-22(34-15-33-21)36-26(40)37-25-23(28)19(41-2)12-20(42-3)24(25)29/h5-6,11-13,15H,4,7-10,14H2,1-3H3,(H3,33,34,35,36,37,40).
What are the key properties of 1-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[6-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]urea?
1-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[6-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]urea has a molecular weight of 628.48 g/mol, XLogP of 6.34, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[6-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]urea is sourced from PubChem (CID 87098583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).