5-fluoro-4-(5-fluoro-1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine

C27H33F2N7 — CID 166120916

About 5-fluoro-4-(5-fluoro-1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine

5-fluoro-4-(5-fluoro-1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 166120916) has the molecular formula C27H33F2N7 and a molecular weight of 493.61 g/mol. Its IUPAC name is 5-fluoro-4-(5-fluoro-1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-fluoro-4-(5-fluoro-1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
• PubChem CID: 166120916
• Molecular Formula: C27H33F2N7
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.28
• IUPAC Name: 5-fluoro-4-(5-fluoro-1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
• SMILES: CC(C)N1CCCc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(C)CC5)cn4)ncc3F)cc21
• InChI: InChI=1S/C27H33F2N7/c1-18(2)36-8-4-5-21-22(28)13-20(14-24(21)36)26-23(29)16-31-27(33-26)32-25-7-6-19(15-30-25)17-35-11-9-34(3)10-12-35/h6-7,13-16,18H,4-5,8-12,17H2,1-3H3,(H,30,31,32,33)
• InChIKey: SIEMZKFGQVVPET-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 60.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.61
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(5-fluoro-1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?

The IUPAC name of 5-fluoro-4-(5-fluoro-1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine (CID 166120916) is 5-fluoro-4-(5-fluoro-1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine.

What is the SMILES notation for 5-fluoro-4-(5-fluoro-1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?

The canonical SMILES for 5-fluoro-4-(5-fluoro-1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine is CC(C)N1CCCc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(C)CC5)cn4)ncc3F)cc21.

What is the InChIKey of 5-fluoro-4-(5-fluoro-1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?

The InChIKey is SIEMZKFGQVVPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N7/c1-18(2)36-8-4-5-21-22(28)13-20(14-24(21)36)26-23(29)16-31-27(33-26)32-25-7-6-19(15-30-25)17-35-11-9-34(3)10-12-35/h6-7,13-16,18H,4-5,8-12,17H2,1-3H3,(H,30,31,32,33).

What are the key properties of 5-fluoro-4-(5-fluoro-1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?

5-fluoro-4-(5-fluoro-1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 493.61 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-4-(5-fluoro-1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 166120916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).