1-[5-[[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-5-chloropyrimidin-2-yl]amino]-4-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-4-methyltetrazol-5-one

C26H35ClFN9O3 — CID 90199021

About 1-[5-[[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-5-chloropyrimidin-2-yl]amino]-4-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-4-methyltetrazol-5-one

1-[5-[[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-5-chloropyrimidin-2-yl]amino]-4-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-4-methyltetrazol-5-one (PubChem CID 90199021) has the molecular formula C26H35ClFN9O3 and a molecular weight of 576.08 g/mol. Its IUPAC name is 1-[5-[[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-5-chloropyrimidin-2-yl]amino]-4-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-4-methyltetrazol-5-one.

Molecular Properties

• Compound Name: 1-[5-[[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-5-chloropyrimidin-2-yl]amino]-4-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-4-methyltetrazol-5-one
• PubChem CID: 90199021
• Molecular Formula: C26H35ClFN9O3
• Molecular Weight: 576.08 g/mol
• Exact Mass: 575.25
• IUPAC Name: 1-[5-[[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-5-chloropyrimidin-2-yl]amino]-4-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-4-methyltetrazol-5-one
• SMILES: Cn1nnn(-c2cc(Nc3ncc(Cl)c(NC[C@@H]4CCCN5CCCC[C@H]45)n3)c(F)cc2OC(C)(C)CO)c1=O
• InChI: InChI=1S/C26H35ClFN9O3/c1-26(2,15-38)40-22-11-18(28)19(12-21(22)37-25(39)35(3)33-34-37)31-24-30-14-17(27)23(32-24)29-13-16-7-6-10-36-9-5-4-8-20(16)36/h11-12,14,16,20,38H,4-10,13,15H2,1-3H3,(H2,29,30,31,32)/t16-,20+/m0/s1
• InChIKey: PUJXCYQDRIVLRM-OXJNMPFZSA-N
• XLogP: 3.12
• TPSA: 135.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.08
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-5-chloropyrimidin-2-yl]amino]-4-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-4-methyltetrazol-5-one?

The IUPAC name of 1-[5-[[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-5-chloropyrimidin-2-yl]amino]-4-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-4-methyltetrazol-5-one (CID 90199021) is 1-[5-[[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-5-chloropyrimidin-2-yl]amino]-4-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-4-methyltetrazol-5-one.

What is the SMILES notation for 1-[5-[[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-5-chloropyrimidin-2-yl]amino]-4-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-4-methyltetrazol-5-one?

The canonical SMILES for 1-[5-[[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-5-chloropyrimidin-2-yl]amino]-4-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-4-methyltetrazol-5-one is Cn1nnn(-c2cc(Nc3ncc(Cl)c(NC[C@@H]4CCCN5CCCC[C@H]45)n3)c(F)cc2OC(C)(C)CO)c1=O.

What is the InChIKey of 1-[5-[[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-5-chloropyrimidin-2-yl]amino]-4-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-4-methyltetrazol-5-one?

The InChIKey is PUJXCYQDRIVLRM-OXJNMPFZSA-N. The full InChI is InChI=1S/C26H35ClFN9O3/c1-26(2,15-38)40-22-11-18(28)19(12-21(22)37-25(39)35(3)33-34-37)31-24-30-14-17(27)23(32-24)29-13-16-7-6-10-36-9-5-4-8-20(16)36/h11-12,14,16,20,38H,4-10,13,15H2,1-3H3,(H2,29,30,31,32)/t16-,20+/m0/s1.

What are the key properties of 1-[5-[[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-5-chloropyrimidin-2-yl]amino]-4-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-4-methyltetrazol-5-one?

1-[5-[[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-5-chloropyrimidin-2-yl]amino]-4-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-4-methyltetrazol-5-one has a molecular weight of 576.08 g/mol, XLogP of 3.12, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-5-chloropyrimidin-2-yl]amino]-4-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 90199021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).