5-fluoro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-yl-2-[(propan-2-ylamino)methyl]quinolin-4-one

C26H33F2N5O3 — CID 177132898

About 5-fluoro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-yl-2-[(propan-2-ylamino)methyl]quinolin-4-one

5-fluoro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-yl-2-[(propan-2-ylamino)methyl]quinolin-4-one (PubChem CID 177132898) has the molecular formula C26H33F2N5O3 and a molecular weight of 501.58 g/mol. Its IUPAC name is 5-fluoro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-yl-2-[(propan-2-ylamino)methyl]quinolin-4-one.

Molecular Properties

• Compound Name: 5-fluoro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-yl-2-[(propan-2-ylamino)methyl]quinolin-4-one
• PubChem CID: 177132898
• Molecular Formula: C26H33F2N5O3
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.26
• IUPAC Name: 5-fluoro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-yl-2-[(propan-2-ylamino)methyl]quinolin-4-one
• SMILES: Cc1c(CNC(C)C)n(C(C)C)c2cc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3F)cc(F)c2c1=O
• InChI: InChI=1S/C26H33F2N5O3/c1-13(2)29-11-21-15(5)25(35)23-17(27)8-16(9-20(23)33(21)14(3)4)24-18(28)10-30-26(32-24)31-19-6-7-36-12-22(19)34/h8-10,13-14,19,22,29,34H,6-7,11-12H2,1-5H3,(H,30,31,32)/t19-,22-/m1/s1
• InChIKey: RMBWBNYGYHPFPA-DENIHFKCSA-N
• XLogP: 3.69
• TPSA: 101.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-yl-2-[(propan-2-ylamino)methyl]quinolin-4-one?

The IUPAC name of 5-fluoro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-yl-2-[(propan-2-ylamino)methyl]quinolin-4-one (CID 177132898) is 5-fluoro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-yl-2-[(propan-2-ylamino)methyl]quinolin-4-one.

What is the SMILES notation for 5-fluoro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-yl-2-[(propan-2-ylamino)methyl]quinolin-4-one?

The canonical SMILES for 5-fluoro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-yl-2-[(propan-2-ylamino)methyl]quinolin-4-one is Cc1c(CNC(C)C)n(C(C)C)c2cc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3F)cc(F)c2c1=O.

What is the InChIKey of 5-fluoro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-yl-2-[(propan-2-ylamino)methyl]quinolin-4-one?

The InChIKey is RMBWBNYGYHPFPA-DENIHFKCSA-N. The full InChI is InChI=1S/C26H33F2N5O3/c1-13(2)29-11-21-15(5)25(35)23-17(27)8-16(9-20(23)33(21)14(3)4)24-18(28)10-30-26(32-24)31-19-6-7-36-12-22(19)34/h8-10,13-14,19,22,29,34H,6-7,11-12H2,1-5H3,(H,30,31,32)/t19-,22-/m1/s1.

What are the key properties of 5-fluoro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-yl-2-[(propan-2-ylamino)methyl]quinolin-4-one?

5-fluoro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-yl-2-[(propan-2-ylamino)methyl]quinolin-4-one has a molecular weight of 501.58 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-yl-2-[(propan-2-ylamino)methyl]quinolin-4-one is sourced from PubChem (CID 177132898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).