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

C30H34F2N8O2 — CID 160545717

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

N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxybenzamide (PubChem CID 160545717) has the molecular formula C30H34F2N8O2 and a molecular weight of 576.65 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-methoxybenzamide.

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-methoxybenzamide
• PubChem CID: 160545717
• Molecular Formula: C30H34F2N8O2
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.28
• IUPAC Name: N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxybenzamide
• SMILES: CCN1CCCC1CNc1cc(-n2ccnc2Nc2cc(OC)cc(C(=O)Nc3cccc(C(C)(F)F)c3)c2)ncn1
• InChI: InChI=1S/C30H34F2N8O2/c1-4-39-11-6-9-24(39)18-34-26-17-27(36-19-35-26)40-12-10-33-29(40)38-23-13-20(14-25(16-23)42-3)28(41)37-22-8-5-7-21(15-22)30(2,31)32/h5,7-8,10,12-17,19,24H,4,6,9,11,18H2,1-3H3,(H,33,38)(H,37,41)(H,34,35,36)
• InChIKey: LMVDYRFGNAWNOH-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 109.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
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-methoxybenzamide?

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-methoxybenzamide (CID 160545717) is N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxybenzamide.

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-methoxybenzamide?

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-methoxybenzamide is CCN1CCCC1CNc1cc(-n2ccnc2Nc2cc(OC)cc(C(=O)Nc3cccc(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-methoxybenzamide?

The InChIKey is LMVDYRFGNAWNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N8O2/c1-4-39-11-6-9-24(39)18-34-26-17-27(36-19-35-26)40-12-10-33-29(40)38-23-13-20(14-25(16-23)42-3)28(41)37-22-8-5-7-21(15-22)30(2,31)32/h5,7-8,10,12-17,19,24H,4,6,9,11,18H2,1-3H3,(H,33,38)(H,37,41)(H,34,35,36).

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-methoxybenzamide?

N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxybenzamide has a molecular weight of 576.65 g/mol, XLogP of 5.67, 11 rotatable bonds, 3 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-methoxybenzamide is sourced from PubChem (CID 160545717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).