2-[4-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl acetate

C27H29ClF3N7O3 — CID 150989100

IUPAC2-[4-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl acetate
SMILESCC(=O)OCCN1CCN(c2cc(Nc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)nc(C)n2)CC1
InChIInChI=1S/C27H29ClF3N7O3/c1-17-32-24(16-25(33-17)38-11-9-37(10-12-38)13-14-41-18(2)39)34-19-3-5-20(6-4-19)35-26(40)36-21-7-8-23(28)22(15-21)27(29,30)31/h3-8,15-16H,9-14H2,1-2H3,(H,32,33,34)(H2,35,36,40)
InChIKeyLRSQPEIVRZTEJW-UHFFFAOYSA-N
MW592.02 g/mol
LogP5.53
Rot. Bonds8

About 2-[4-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl acetate

2-[4-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl acetate (PubChem CID 150989100) has the molecular formula C27H29ClF3N7O3 and a molecular weight of 592.02 g/mol. Its IUPAC name is 2-[4-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[4-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl acetate
PubChem CID150989100
Molecular FormulaC27H29ClF3N7O3
Molecular Weight592.02 g/mol
Exact Mass591.20
IUPAC Name2-[4-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl acetate
SMILESCC(=O)OCCN1CCN(c2cc(Nc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)nc(C)n2)CC1
InChIInChI=1S/C27H29ClF3N7O3/c1-17-32-24(16-25(33-17)38-11-9-37(10-12-38)13-14-41-18(2)39)34-19-3-5-20(6-4-19)35-26(40)36-21-7-8-23(28)22(15-21)27(29,30)31/h3-8,15-16H,9-14H2,1-2H3,(H,32,33,34)(H2,35,36,40)
InChIKeyLRSQPEIVRZTEJW-UHFFFAOYSA-N
XLogP5.53
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.02
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[2-methyl-6-[3-[(3-methylphenyl)carbamoylamino]anilino]pyrimidin-4-yl]piperazin-1-yl]ethyl acetate
CID 70674176
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxamide
CID 122348611
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea
CID 122297610
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 121074995
ethyl 2-[4-[6-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate
CID 141300690
1-(4-chlorophenyl)-3-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea
CID 50747982
1-[5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-2-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 70673707
ethyl 2-[[6-[4-(2-acetyloxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate
CID 89258500
N-[5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-5-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-2-carboxamide
CID 145315452
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
N-[4-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112871276
1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea
CID 70674991

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl acetate?
The IUPAC name of 2-[4-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl acetate (CID 150989100) is 2-[4-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl acetate.
What is the SMILES notation for 2-[4-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl acetate?
The canonical SMILES for 2-[4-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl acetate is CC(=O)OCCN1CCN(c2cc(Nc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)nc(C)n2)CC1.
What is the InChIKey of 2-[4-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl acetate?
The InChIKey is LRSQPEIVRZTEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF3N7O3/c1-17-32-24(16-25(33-17)38-11-9-37(10-12-38)13-14-41-18(2)39)34-19-3-5-20(6-4-19)35-26(40)36-21-7-8-23(28)22(15-21)27(29,30)31/h3-8,15-16H,9-14H2,1-2H3,(H,32,33,34)(H2,35,36,40).
What are the key properties of 2-[4-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl acetate?
2-[4-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl acetate has a molecular weight of 592.02 g/mol, XLogP of 5.53, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl acetate is sourced from PubChem (CID 150989100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).