3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide

C29H31F3N8O2 — CID 118687983

IUPAC3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCCN1CCCC1CNc1cc(-n2ccnc2Nc2cc(OC)cc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)ncn1
InChIInChI=1S/C29H31F3N8O2/c1-3-39-10-5-8-23(39)17-34-25-16-26(36-18-35-25)40-11-9-33-28(40)38-22-12-19(13-24(15-22)42-2)27(41)37-21-7-4-6-20(14-21)29(30,31)32/h4,6-7,9,11-16,18,23H,3,5,8,10,17H2,1-2H3,(H,33,38)(H,37,41)(H,34,35,36)
InChIKeyHKZUKCBWRLYWNA-UHFFFAOYSA-N
MW580.62 g/mol
LogP5.58
Rot. Bonds10

About 3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide

3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 118687983) has the molecular formula C29H31F3N8O2 and a molecular weight of 580.62 g/mol. Its IUPAC name is 3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID118687983
Molecular FormulaC29H31F3N8O2
Molecular Weight580.62 g/mol
Exact Mass580.25
IUPAC Name3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCCN1CCCC1CNc1cc(-n2ccnc2Nc2cc(OC)cc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)ncn1
InChIInChI=1S/C29H31F3N8O2/c1-3-39-10-5-8-23(39)17-34-25-16-26(36-18-35-25)40-11-9-33-28(40)38-22-12-19(13-24(15-22)42-2)27(41)37-21-7-4-6-20(14-21)29(30,31)32/h4,6-7,9,11-16,18,23H,3,5,8,10,17H2,1-2H3,(H,33,38)(H,37,41)(H,34,35,36)
InChIKeyHKZUKCBWRLYWNA-UHFFFAOYSA-N
XLogP5.58
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.62
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide (CID 118687983) is 3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide is CCN1CCCC1CNc1cc(-n2ccnc2Nc2cc(OC)cc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)ncn1.
What is the InChIKey of 3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is HKZUKCBWRLYWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N8O2/c1-3-39-10-5-8-23(39)17-34-25-16-26(36-18-35-25)40-11-9-33-28(40)38-22-12-19(13-24(15-22)42-2)27(41)37-21-7-4-6-20(14-21)29(30,31)32/h4,6-7,9,11-16,18,23H,3,5,8,10,17H2,1-2H3,(H,33,38)(H,37,41)(H,34,35,36).
What are the key properties of 3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 580.62 g/mol, XLogP of 5.58, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 118687983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).