1-[4-[7-fluoro-6-methyl-3-[1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]propan-1-one

C26H28FN7O — CID 90300928

About 1-[4-[7-fluoro-6-methyl-3-[1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]propan-1-one

1-[4-[7-fluoro-6-methyl-3-[1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]propan-1-one (PubChem CID 90300928) has the molecular formula C26H28FN7O and a molecular weight of 473.56 g/mol. Its IUPAC name is 1-[4-[7-fluoro-6-methyl-3-[1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[7-fluoro-6-methyl-3-[1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]propan-1-one
• PubChem CID: 90300928
• Molecular Formula: C26H28FN7O
• Molecular Weight: 473.56 g/mol
• Exact Mass: 473.23
• IUPAC Name: 1-[4-[7-fluoro-6-methyl-3-[1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]propan-1-one
• SMILES: CCC(=O)N1CCN(c2nc3cc(F)c(C)cc3cc2C(C)Nc2ncnc3cccnc23)CC1
• InChI: InChI=1S/C26H28FN7O/c1-4-23(35)33-8-10-34(11-9-33)26-19(13-18-12-16(2)20(27)14-22(18)32-26)17(3)31-25-24-21(29-15-30-25)6-5-7-28-24/h5-7,12-15,17H,4,8-11H2,1-3H3,(H,29,30,31)
• InChIKey: PQEZRJKRTQASCN-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 87.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.56
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-fluoro-6-methyl-3-[1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]propan-1-one?

The IUPAC name of 1-[4-[7-fluoro-6-methyl-3-[1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]propan-1-one (CID 90300928) is 1-[4-[7-fluoro-6-methyl-3-[1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]propan-1-one.

What is the SMILES notation for 1-[4-[7-fluoro-6-methyl-3-[1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]propan-1-one?

The canonical SMILES for 1-[4-[7-fluoro-6-methyl-3-[1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2nc3cc(F)c(C)cc3cc2C(C)Nc2ncnc3cccnc23)CC1.

What is the InChIKey of 1-[4-[7-fluoro-6-methyl-3-[1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]propan-1-one?

The InChIKey is PQEZRJKRTQASCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O/c1-4-23(35)33-8-10-34(11-9-33)26-19(13-18-12-16(2)20(27)14-22(18)32-26)17(3)31-25-24-21(29-15-30-25)6-5-7-28-24/h5-7,12-15,17H,4,8-11H2,1-3H3,(H,29,30,31).

What are the key properties of 1-[4-[7-fluoro-6-methyl-3-[1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]propan-1-one?

1-[4-[7-fluoro-6-methyl-3-[1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]propan-1-one has a molecular weight of 473.56 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-fluoro-6-methyl-3-[1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 90300928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).