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

C31H36F2N8O2 — CID 130232050

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

N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methylbenzamide (PubChem CID 130232050) has the molecular formula C31H36F2N8O2 and a molecular weight of 590.68 g/mol. Its IUPAC name is N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methylbenzamide
• PubChem CID: 130232050
• Molecular Formula: C31H36F2N8O2
• Molecular Weight: 590.68 g/mol
• Exact Mass: 590.29
• IUPAC Name: N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methylbenzamide
• SMILES: CCN1CCCC1CNc1cc(-n2ccnc2Nc2cc(OC)cc(C(=O)N(C)c3cccc(C(C)(F)F)c3)c2)ncn1
• InChI: InChI=1S/C31H36F2N8O2/c1-5-40-12-7-10-25(40)19-35-27-18-28(37-20-36-27)41-13-11-34-30(41)38-23-14-21(15-26(17-23)43-4)29(42)39(3)24-9-6-8-22(16-24)31(2,32)33/h6,8-9,11,13-18,20,25H,5,7,10,12,19H2,1-4H3,(H,34,38)(H,35,36,37)
• InChIKey: PLRYPSZVNMIOLX-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.68
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methylbenzamide?

The IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methylbenzamide (CID 130232050) is N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methylbenzamide.

What is the SMILES notation for N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methylbenzamide?

The canonical SMILES for N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methylbenzamide is CCN1CCCC1CNc1cc(-n2ccnc2Nc2cc(OC)cc(C(=O)N(C)c3cccc(C(C)(F)F)c3)c2)ncn1.

What is the InChIKey of N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methylbenzamide?

The InChIKey is PLRYPSZVNMIOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N8O2/c1-5-40-12-7-10-25(40)19-35-27-18-28(37-20-36-27)41-13-11-34-30(41)38-23-14-21(15-26(17-23)43-4)29(42)39(3)24-9-6-8-22(16-24)31(2,32)33/h6,8-9,11,13-18,20,25H,5,7,10,12,19H2,1-4H3,(H,34,38)(H,35,36,37).

What are the key properties of N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methylbenzamide?

N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methylbenzamide has a molecular weight of 590.68 g/mol, XLogP of 5.70, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methylbenzamide is sourced from PubChem (CID 130232050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).