N-[6-[(4-ethylpiperazin-1-yl)methyl]pyridazin-3-yl]-5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidin-2-amine

C26H29F2N9O — CID 135181728

About N-[6-[(4-ethylpiperazin-1-yl)methyl]pyridazin-3-yl]-5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidin-2-amine

N-[6-[(4-ethylpiperazin-1-yl)methyl]pyridazin-3-yl]-5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidin-2-amine (PubChem CID 135181728) has the molecular formula C26H29F2N9O and a molecular weight of 521.58 g/mol. Its IUPAC name is N-[6-[(4-ethylpiperazin-1-yl)methyl]pyridazin-3-yl]-5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[6-[(4-ethylpiperazin-1-yl)methyl]pyridazin-3-yl]-5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidin-2-amine
• PubChem CID: 135181728
• Molecular Formula: C26H29F2N9O
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.25
• IUPAC Name: N-[6-[(4-ethylpiperazin-1-yl)methyl]pyridazin-3-yl]-5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidin-2-amine
• SMILES: CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)COC6)n3)nn2)CC1
• InChI: InChI=1S/C26H29F2N9O/c1-3-35-6-8-36(9-7-35)13-18-4-5-22(34-33-18)30-26-29-12-20(28)24(32-26)17-10-19(27)25-21(11-17)37-16(2)14-38-15-23(37)31-25/h4-5,10-12,16H,3,6-9,13-15H2,1-2H3,(H,29,30,32,34)
• InChIKey: YPHLXRICUSMXNL-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 97.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[6-[(4-ethylpiperazin-1-yl)methyl]pyridazin-3-yl]-5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidin-2-amine?

The IUPAC name of N-[6-[(4-ethylpiperazin-1-yl)methyl]pyridazin-3-yl]-5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidin-2-amine (CID 135181728) is N-[6-[(4-ethylpiperazin-1-yl)methyl]pyridazin-3-yl]-5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidin-2-amine.

What is the SMILES notation for N-[6-[(4-ethylpiperazin-1-yl)methyl]pyridazin-3-yl]-5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidin-2-amine?

The canonical SMILES for N-[6-[(4-ethylpiperazin-1-yl)methyl]pyridazin-3-yl]-5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidin-2-amine is CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)COC6)n3)nn2)CC1.

What is the InChIKey of N-[6-[(4-ethylpiperazin-1-yl)methyl]pyridazin-3-yl]-5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidin-2-amine?

The InChIKey is YPHLXRICUSMXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N9O/c1-3-35-6-8-36(9-7-35)13-18-4-5-22(34-33-18)30-26-29-12-20(28)24(32-26)17-10-19(27)25-21(11-17)37-16(2)14-38-15-23(37)31-25/h4-5,10-12,16H,3,6-9,13-15H2,1-2H3,(H,29,30,32,34).

What are the key properties of N-[6-[(4-ethylpiperazin-1-yl)methyl]pyridazin-3-yl]-5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidin-2-amine?

N-[6-[(4-ethylpiperazin-1-yl)methyl]pyridazin-3-yl]-5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidin-2-amine has a molecular weight of 521.58 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(4-ethylpiperazin-1-yl)methyl]pyridazin-3-yl]-5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidin-2-amine is sourced from PubChem (CID 135181728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).