4-[4-(4-aminocyclohexyl)-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine

C30H38F2N8O — CID 139390035

About 4-[4-(4-aminocyclohexyl)-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine

4-[4-(4-aminocyclohexyl)-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine (PubChem CID 139390035) has the molecular formula C30H38F2N8O and a molecular weight of 564.69 g/mol. Its IUPAC name is 4-[4-(4-aminocyclohexyl)-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[4-(4-aminocyclohexyl)-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine
• PubChem CID: 139390035
• Molecular Formula: C30H38F2N8O
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.31
• IUPAC Name: 4-[4-(4-aminocyclohexyl)-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine
• SMILES: CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C4CCC(N)CC4)CCO5)n3)nc2)CC1
• InChI: InChI=1S/C30H38F2N8O/c1-2-38-9-11-39(12-10-38)19-20-3-8-27(34-17-20)36-30-35-18-25(32)28(37-30)21-15-24(31)29-26(16-21)40(13-14-41-29)23-6-4-22(33)5-7-23/h3,8,15-18,22-23H,2,4-7,9-14,19,33H2,1H3,(H,34,35,36,37)
• InChIKey: HPPMQZMEMYJVOC-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 95.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-aminocyclohexyl)-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine?

The IUPAC name of 4-[4-(4-aminocyclohexyl)-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine (CID 139390035) is 4-[4-(4-aminocyclohexyl)-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine.

What is the SMILES notation for 4-[4-(4-aminocyclohexyl)-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine?

The canonical SMILES for 4-[4-(4-aminocyclohexyl)-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine is CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C4CCC(N)CC4)CCO5)n3)nc2)CC1.

What is the InChIKey of 4-[4-(4-aminocyclohexyl)-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine?

The InChIKey is HPPMQZMEMYJVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F2N8O/c1-2-38-9-11-39(12-10-38)19-20-3-8-27(34-17-20)36-30-35-18-25(32)28(37-30)21-15-24(31)29-26(16-21)40(13-14-41-29)23-6-4-22(33)5-7-23/h3,8,15-18,22-23H,2,4-7,9-14,19,33H2,1H3,(H,34,35,36,37).

What are the key properties of 4-[4-(4-aminocyclohexyl)-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine?

4-[4-(4-aminocyclohexyl)-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine has a molecular weight of 564.69 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-aminocyclohexyl)-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine is sourced from PubChem (CID 139390035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).