N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxybenzamide

C33H40F3N7O3 — CID 154571995

IUPACN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxybenzamide
SMILESCCC(=O)N1CC[C@H](Nc2nccc(Oc3cc(C(=O)Nc4ccc(CN5CCN(CC)CC5)c(C(F)(F)F)c4)ccc3C)n2)C1
InChIInChI=1S/C33H40F3N7O3/c1-4-30(44)43-13-11-26(21-43)39-32-37-12-10-29(40-32)46-28-18-23(7-6-22(28)3)31(45)38-25-9-8-24(27(19-25)33(34,35)36)20-42-16-14-41(5-2)15-17-42/h6-10,12,18-19,26H,4-5,11,13-17,20-21H2,1-3H3,(H,38,45)(H,37,39,40)/t26-/m0/s1
InChIKeyUGBPGPFLKSJLMW-SANMLTNESA-N
MW639.72 g/mol
LogP5.41
Rot. Bonds10

About N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxybenzamide

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxybenzamide (PubChem CID 154571995) has the molecular formula C33H40F3N7O3 and a molecular weight of 639.72 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxybenzamide.

Molecular Properties

Compound NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxybenzamide
PubChem CID154571995
Molecular FormulaC33H40F3N7O3
Molecular Weight639.72 g/mol
Exact Mass639.31
IUPAC NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxybenzamide
SMILESCCC(=O)N1CC[C@H](Nc2nccc(Oc3cc(C(=O)Nc4ccc(CN5CCN(CC)CC5)c(C(F)(F)F)c4)ccc3C)n2)C1
InChIInChI=1S/C33H40F3N7O3/c1-4-30(44)43-13-11-26(21-43)39-32-37-12-10-29(40-32)46-28-18-23(7-6-22(28)3)31(45)38-25-9-8-24(27(19-25)33(34,35)36)20-42-16-14-41(5-2)15-17-42/h6-10,12,18-19,26H,4-5,11,13-17,20-21H2,1-3H3,(H,38,45)(H,37,39,40)/t26-/m0/s1
InChIKeyUGBPGPFLKSJLMW-SANMLTNESA-N
XLogP5.41
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.72
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxybenzamide with MolForge

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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-[2-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxybenzamide?
The IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxybenzamide (CID 154571995) is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxybenzamide.
What is the SMILES notation for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxybenzamide?
The canonical SMILES for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxybenzamide is CCC(=O)N1CC[C@H](Nc2nccc(Oc3cc(C(=O)Nc4ccc(CN5CCN(CC)CC5)c(C(F)(F)F)c4)ccc3C)n2)C1.
What is the InChIKey of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxybenzamide?
The InChIKey is UGBPGPFLKSJLMW-SANMLTNESA-N. The full InChI is InChI=1S/C33H40F3N7O3/c1-4-30(44)43-13-11-26(21-43)39-32-37-12-10-29(40-32)46-28-18-23(7-6-22(28)3)31(45)38-25-9-8-24(27(19-25)33(34,35)36)20-42-16-14-41(5-2)15-17-42/h6-10,12,18-19,26H,4-5,11,13-17,20-21H2,1-3H3,(H,38,45)(H,37,39,40)/t26-/m0/s1.
What are the key properties of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxybenzamide?
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxybenzamide has a molecular weight of 639.72 g/mol, XLogP of 5.41, 10 rotatable bonds, 2 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-[2-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxybenzamide is sourced from PubChem (CID 154571995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).