N-[5-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine

C29H34F2N8 — CID 129102568

About N-[5-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine

N-[5-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine (PubChem CID 129102568) has the molecular formula C29H34F2N8 and a molecular weight of 532.64 g/mol. Its IUPAC name is N-[5-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[5-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine
• PubChem CID: 129102568
• Molecular Formula: C29H34F2N8
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.29
• IUPAC Name: N-[5-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine
• SMILES: CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2C)CC1
• InChI: InChI=1S/C29H34F2N8/c1-5-37-10-12-38(13-11-37)17-19-6-7-24(33-18(19)2)34-28-32-16-22(31)26(36-28)20-14-21(30)27-23(15-20)39-25(35-27)8-9-29(39,3)4/h6-7,14-16H,5,8-13,17H2,1-4H3,(H,32,33,34,36)
• InChIKey: DHQOXLRGBCLMFX-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 75.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine?

The IUPAC name of N-[5-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine (CID 129102568) is N-[5-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine.

What is the SMILES notation for N-[5-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine?

The canonical SMILES for N-[5-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine is CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2C)CC1.

What is the InChIKey of N-[5-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine?

The InChIKey is DHQOXLRGBCLMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N8/c1-5-37-10-12-38(13-11-37)17-19-6-7-24(33-18(19)2)34-28-32-16-22(31)26(36-28)20-14-21(30)27-23(15-20)39-25(35-27)8-9-29(39,3)4/h6-7,14-16H,5,8-13,17H2,1-4H3,(H,32,33,34,36).

What are the key properties of N-[5-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine?

N-[5-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine has a molecular weight of 532.64 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine is sourced from PubChem (CID 129102568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).