3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide

C30H33F3N6O3 — CID 118152444

IUPAC3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4cc(NC(=O)C5CC5)ncn4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H33F3N6O3/c1-3-38-10-12-39(13-11-38)17-22-8-9-23(15-24(22)30(31,32)33)36-29(41)21-5-4-19(2)25(14-21)42-27-16-26(34-18-35-27)37-28(40)20-6-7-20/h4-5,8-9,14-16,18,20H,3,6-7,10-13,17H2,1-2H3,(H,36,41)(H,34,35,37,40)
InChIKeyGJAQIFQPFSPOOM-UHFFFAOYSA-N
MW582.63 g/mol
LogP5.33
Rot. Bonds9

About 3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 118152444) has the molecular formula C30H33F3N6O3 and a molecular weight of 582.63 g/mol. Its IUPAC name is 3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID118152444
Molecular FormulaC30H33F3N6O3
Molecular Weight582.63 g/mol
Exact Mass582.26
IUPAC Name3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4cc(NC(=O)C5CC5)ncn4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H33F3N6O3/c1-3-38-10-12-39(13-11-38)17-22-8-9-23(15-24(22)30(31,32)33)36-29(41)21-5-4-19(2)25(14-21)42-27-16-26(34-18-35-27)37-28(40)20-6-7-20/h4-5,8-9,14-16,18,20H,3,6-7,10-13,17H2,1-2H3,(H,36,41)(H,34,35,37,40)
InChIKeyGJAQIFQPFSPOOM-UHFFFAOYSA-N
XLogP5.33
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.63
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 118152444) is 3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide is CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4cc(NC(=O)C5CC5)ncn4)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is GJAQIFQPFSPOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N6O3/c1-3-38-10-12-39(13-11-38)17-22-8-9-23(15-24(22)30(31,32)33)36-29(41)21-5-4-19(2)25(14-21)42-27-16-26(34-18-35-27)37-28(40)20-6-7-20/h4-5,8-9,14-16,18,20H,3,6-7,10-13,17H2,1-2H3,(H,36,41)(H,34,35,37,40).
What are the key properties of 3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 582.63 g/mol, XLogP of 5.33, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 118152444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).