4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[2-fluoro-4-[(2R)-2-hydroxypropoxy]-5-(4-methyl-5-oxotetrazol-1-yl)anilino]pyrimidine-5-carbonitrile

C26H33FN10O3 — CID 90199069

About 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[2-fluoro-4-[(2R)-2-hydroxypropoxy]-5-(4-methyl-5-oxotetrazol-1-yl)anilino]pyrimidine-5-carbonitrile

4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[2-fluoro-4-[(2R)-2-hydroxypropoxy]-5-(4-methyl-5-oxotetrazol-1-yl)anilino]pyrimidine-5-carbonitrile (PubChem CID 90199069) has the molecular formula C26H33FN10O3 and a molecular weight of 552.62 g/mol. Its IUPAC name is 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[2-fluoro-4-[(2R)-2-hydroxypropoxy]-5-(4-methyl-5-oxotetrazol-1-yl)anilino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[2-fluoro-4-[(2R)-2-hydroxypropoxy]-5-(4-methyl-5-oxotetrazol-1-yl)anilino]pyrimidine-5-carbonitrile
• PubChem CID: 90199069
• Molecular Formula: C26H33FN10O3
• Molecular Weight: 552.62 g/mol
• Exact Mass: 552.27
• IUPAC Name: 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[2-fluoro-4-[(2R)-2-hydroxypropoxy]-5-(4-methyl-5-oxotetrazol-1-yl)anilino]pyrimidine-5-carbonitrile
• SMILES: C[C@@H](O)COc1cc(F)c(Nc2ncc(C#N)c(NC[C@@H]3CCCN4CCCC[C@H]34)n2)cc1-n1nnn(C)c1=O
• InChI: InChI=1S/C26H33FN10O3/c1-16(38)15-40-23-10-19(27)20(11-22(23)37-26(39)35(2)33-34-37)31-25-30-14-18(12-28)24(32-25)29-13-17-6-5-9-36-8-4-3-7-21(17)36/h10-11,14,16-17,21,38H,3-9,13,15H2,1-2H3,(H2,29,30,31,32)/t16-,17+,21-/m1/s1
• InChIKey: YAZNAICLRMWIPK-LLGFUMIMSA-N
• XLogP: 1.95
• TPSA: 159.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.62
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[2-fluoro-4-[(2R)-2-hydroxypropoxy]-5-(4-methyl-5-oxotetrazol-1-yl)anilino]pyrimidine-5-carbonitrile?

The IUPAC name of 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[2-fluoro-4-[(2R)-2-hydroxypropoxy]-5-(4-methyl-5-oxotetrazol-1-yl)anilino]pyrimidine-5-carbonitrile (CID 90199069) is 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[2-fluoro-4-[(2R)-2-hydroxypropoxy]-5-(4-methyl-5-oxotetrazol-1-yl)anilino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[2-fluoro-4-[(2R)-2-hydroxypropoxy]-5-(4-methyl-5-oxotetrazol-1-yl)anilino]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[2-fluoro-4-[(2R)-2-hydroxypropoxy]-5-(4-methyl-5-oxotetrazol-1-yl)anilino]pyrimidine-5-carbonitrile is C[C@@H](O)COc1cc(F)c(Nc2ncc(C#N)c(NC[C@@H]3CCCN4CCCC[C@H]34)n2)cc1-n1nnn(C)c1=O.

What is the InChIKey of 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[2-fluoro-4-[(2R)-2-hydroxypropoxy]-5-(4-methyl-5-oxotetrazol-1-yl)anilino]pyrimidine-5-carbonitrile?

The InChIKey is YAZNAICLRMWIPK-LLGFUMIMSA-N. The full InChI is InChI=1S/C26H33FN10O3/c1-16(38)15-40-23-10-19(27)20(11-22(23)37-26(39)35(2)33-34-37)31-25-30-14-18(12-28)24(32-25)29-13-17-6-5-9-36-8-4-3-7-21(17)36/h10-11,14,16-17,21,38H,3-9,13,15H2,1-2H3,(H2,29,30,31,32)/t16-,17+,21-/m1/s1.

What are the key properties of 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[2-fluoro-4-[(2R)-2-hydroxypropoxy]-5-(4-methyl-5-oxotetrazol-1-yl)anilino]pyrimidine-5-carbonitrile?

4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[2-fluoro-4-[(2R)-2-hydroxypropoxy]-5-(4-methyl-5-oxotetrazol-1-yl)anilino]pyrimidine-5-carbonitrile has a molecular weight of 552.62 g/mol, XLogP of 1.95, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[2-fluoro-4-[(2R)-2-hydroxypropoxy]-5-(4-methyl-5-oxotetrazol-1-yl)anilino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90199069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).