N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]oxybenzamide

C29H31F3N8O2 — CID 118152181

IUPACN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]oxybenzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4cc(Nc5ccn[nH]5)ncn4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C29H31F3N8O2/c1-3-39-10-12-40(13-11-39)17-21-6-7-22(15-23(21)29(30,31)32)36-28(41)20-5-4-19(2)24(14-20)42-27-16-26(33-18-34-27)37-25-8-9-35-38-25/h4-9,14-16,18H,3,10-13,17H2,1-2H3,(H,36,41)(H2,33,34,35,37,38)
InChIKeyALAFDZTZJAKGIG-UHFFFAOYSA-N
MW580.62 g/mol
LogP5.45
Rot. Bonds9

About N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]oxybenzamide

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]oxybenzamide (PubChem CID 118152181) has the molecular formula C29H31F3N8O2 and a molecular weight of 580.62 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]oxybenzamide.

Molecular Properties

Compound NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]oxybenzamide
PubChem CID118152181
Molecular FormulaC29H31F3N8O2
Molecular Weight580.62 g/mol
Exact Mass580.25
IUPAC NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]oxybenzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4cc(Nc5ccn[nH]5)ncn4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C29H31F3N8O2/c1-3-39-10-12-40(13-11-39)17-21-6-7-22(15-23(21)29(30,31)32)36-28(41)20-5-4-19(2)24(14-20)42-27-16-26(33-18-34-27)37-25-8-9-35-38-25/h4-9,14-16,18H,3,10-13,17H2,1-2H3,(H,36,41)(H2,33,34,35,37,38)
InChIKeyALAFDZTZJAKGIG-UHFFFAOYSA-N
XLogP5.45
TPSA111.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.62
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]oxybenzamide?
The IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]oxybenzamide (CID 118152181) is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]oxybenzamide.
What is the SMILES notation for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]oxybenzamide?
The canonical SMILES for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]oxybenzamide is CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4cc(Nc5ccn[nH]5)ncn4)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]oxybenzamide?
The InChIKey is ALAFDZTZJAKGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N8O2/c1-3-39-10-12-40(13-11-39)17-21-6-7-22(15-23(21)29(30,31)32)36-28(41)20-5-4-19(2)24(14-20)42-27-16-26(33-18-34-27)37-25-8-9-35-38-25/h4-9,14-16,18H,3,10-13,17H2,1-2H3,(H,36,41)(H2,33,34,35,37,38).
What are the key properties of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]oxybenzamide?
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]oxybenzamide has a molecular weight of 580.62 g/mol, XLogP of 5.45, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]oxybenzamide is sourced from PubChem (CID 118152181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).