4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[4-methoxy-3-(5-methyltetrazol-1-yl)anilino]pyrimidine-5-carboxamide

C24H32N10O2 — CID 90199079

About 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[4-methoxy-3-(5-methyltetrazol-1-yl)anilino]pyrimidine-5-carboxamide

4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[4-methoxy-3-(5-methyltetrazol-1-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 90199079) has the molecular formula C24H32N10O2 and a molecular weight of 492.59 g/mol. Its IUPAC name is 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[4-methoxy-3-(5-methyltetrazol-1-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[4-methoxy-3-(5-methyltetrazol-1-yl)anilino]pyrimidine-5-carboxamide
• PubChem CID: 90199079
• Molecular Formula: C24H32N10O2
• Molecular Weight: 492.59 g/mol
• Exact Mass: 492.27
• IUPAC Name: 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[4-methoxy-3-(5-methyltetrazol-1-yl)anilino]pyrimidine-5-carboxamide
• SMILES: COc1ccc(Nc2ncc(C(N)=O)c(NC[C@@H]3CCCN4CCCC[C@H]34)n2)cc1-n1nnnc1C
• InChI: InChI=1S/C24H32N10O2/c1-15-30-31-32-34(15)20-12-17(8-9-21(20)36-2)28-24-27-14-18(22(25)35)23(29-24)26-13-16-6-5-11-33-10-4-3-7-19(16)33/h8-9,12,14,16,19H,3-7,10-11,13H2,1-2H3,(H2,25,35)(H2,26,27,28,29)/t16-,19+/m0/s1
• InChIKey: NSLLVJFGXFBCKX-QFBILLFUSA-N
• XLogP: 2.29
• TPSA: 149.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.59
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[4-methoxy-3-(5-methyltetrazol-1-yl)anilino]pyrimidine-5-carboxamide?

The IUPAC name of 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[4-methoxy-3-(5-methyltetrazol-1-yl)anilino]pyrimidine-5-carboxamide (CID 90199079) is 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[4-methoxy-3-(5-methyltetrazol-1-yl)anilino]pyrimidine-5-carboxamide.

What is the SMILES notation for 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[4-methoxy-3-(5-methyltetrazol-1-yl)anilino]pyrimidine-5-carboxamide?

The canonical SMILES for 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[4-methoxy-3-(5-methyltetrazol-1-yl)anilino]pyrimidine-5-carboxamide is COc1ccc(Nc2ncc(C(N)=O)c(NC[C@@H]3CCCN4CCCC[C@H]34)n2)cc1-n1nnnc1C.

What is the InChIKey of 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[4-methoxy-3-(5-methyltetrazol-1-yl)anilino]pyrimidine-5-carboxamide?

The InChIKey is NSLLVJFGXFBCKX-QFBILLFUSA-N. The full InChI is InChI=1S/C24H32N10O2/c1-15-30-31-32-34(15)20-12-17(8-9-21(20)36-2)28-24-27-14-18(22(25)35)23(29-24)26-13-16-6-5-11-33-10-4-3-7-19(16)33/h8-9,12,14,16,19H,3-7,10-11,13H2,1-2H3,(H2,25,35)(H2,26,27,28,29)/t16-,19+/m0/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-[4-methoxy-3-(5-methyltetrazol-1-yl)anilino]pyrimidine-5-carboxamide?

4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[4-methoxy-3-(5-methyltetrazol-1-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 492.59 g/mol, XLogP of 2.29, 8 rotatable bonds, 3 hydrogen bond donors, and 11 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-[4-methoxy-3-(5-methyltetrazol-1-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 90199079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).