4-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-6-[4-cyclopropyl-2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-5-fluoropyrimidine-2,4-diamine

C25H31F2N9 — CID 172795930

About 4-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-6-[4-cyclopropyl-2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-5-fluoropyrimidine-2,4-diamine

4-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-6-[4-cyclopropyl-2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-5-fluoropyrimidine-2,4-diamine (PubChem CID 172795930) has the molecular formula C25H31F2N9 and a molecular weight of 495.58 g/mol. Its IUPAC name is 4-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-6-[4-cyclopropyl-2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-5-fluoropyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-6-[4-cyclopropyl-2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-5-fluoropyrimidine-2,4-diamine
• PubChem CID: 172795930
• Molecular Formula: C25H31F2N9
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.27
• IUPAC Name: 4-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-6-[4-cyclopropyl-2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-5-fluoropyrimidine-2,4-diamine
• SMILES: Cc1nnnn1-c1cc(-c2nc(N)nc(NC[C@@H]3CCCN4CCCC[C@H]34)c2F)c(F)cc1C1CC1
• InChI: InChI=1S/C25H31F2N9/c1-14-32-33-34-36(14)21-12-18(19(26)11-17(21)15-7-8-15)23-22(27)24(31-25(28)30-23)29-13-16-5-4-10-35-9-3-2-6-20(16)35/h11-12,15-16,20H,2-10,13H2,1H3,(H3,28,29,30,31)/t16-,20+/m0/s1
• InChIKey: QEXAETKXHWSVEA-OXJNMPFZSA-N
• XLogP: 3.84
• TPSA: 110.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-6-[4-cyclopropyl-2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-5-fluoropyrimidine-2,4-diamine?

The IUPAC name of 4-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-6-[4-cyclopropyl-2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-5-fluoropyrimidine-2,4-diamine (CID 172795930) is 4-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-6-[4-cyclopropyl-2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-5-fluoropyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-6-[4-cyclopropyl-2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-5-fluoropyrimidine-2,4-diamine?

The canonical SMILES for 4-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-6-[4-cyclopropyl-2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-5-fluoropyrimidine-2,4-diamine is Cc1nnnn1-c1cc(-c2nc(N)nc(NC[C@@H]3CCCN4CCCC[C@H]34)c2F)c(F)cc1C1CC1.

What is the InChIKey of 4-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-6-[4-cyclopropyl-2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-5-fluoropyrimidine-2,4-diamine?

The InChIKey is QEXAETKXHWSVEA-OXJNMPFZSA-N. The full InChI is InChI=1S/C25H31F2N9/c1-14-32-33-34-36(14)21-12-18(19(26)11-17(21)15-7-8-15)23-22(27)24(31-25(28)30-23)29-13-16-5-4-10-35-9-3-2-6-20(16)35/h11-12,15-16,20H,2-10,13H2,1H3,(H3,28,29,30,31)/t16-,20+/m0/s1.

What are the key properties of 4-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-6-[4-cyclopropyl-2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-5-fluoropyrimidine-2,4-diamine?

4-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-6-[4-cyclopropyl-2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-5-fluoropyrimidine-2,4-diamine has a molecular weight of 495.58 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-6-[4-cyclopropyl-2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-5-fluoropyrimidine-2,4-diamine is sourced from PubChem (CID 172795930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).