3-[1-[[(1S,2R)-2-fluorocyclopropyl]amino]ethenyl]-5-N-(2-methoxy-3-pyridinyl)-7-N-(3-morpholin-4-ylpropyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine

C24H31FN8O2 — CID 157431035

About 3-[1-[[(1S,2R)-2-fluorocyclopropyl]amino]ethenyl]-5-N-(2-methoxy-3-pyridinyl)-7-N-(3-morpholin-4-ylpropyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine

3-[1-[[(1S,2R)-2-fluorocyclopropyl]amino]ethenyl]-5-N-(2-methoxy-3-pyridinyl)-7-N-(3-morpholin-4-ylpropyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine (PubChem CID 157431035) has the molecular formula C24H31FN8O2 and a molecular weight of 482.56 g/mol. Its IUPAC name is 3-[1-[[(1S,2R)-2-fluorocyclopropyl]amino]ethenyl]-5-N-(2-methoxy-3-pyridinyl)-7-N-(3-morpholin-4-ylpropyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine.

Molecular Properties

• Compound Name: 3-[1-[[(1S,2R)-2-fluorocyclopropyl]amino]ethenyl]-5-N-(2-methoxy-3-pyridinyl)-7-N-(3-morpholin-4-ylpropyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
• PubChem CID: 157431035
• Molecular Formula: C24H31FN8O2
• Molecular Weight: 482.56 g/mol
• Exact Mass: 482.26
• IUPAC Name: 3-[1-[[(1S,2R)-2-fluorocyclopropyl]amino]ethenyl]-5-N-(2-methoxy-3-pyridinyl)-7-N-(3-morpholin-4-ylpropyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
• SMILES: C=C(N[C@H]1C[C@H]1F)c1cnn2c(NCCCN3CCOCC3)cc(Nc3cccnc3OC)nc12
• InChI: InChI=1S/C24H31FN8O2/c1-16(29-20-13-18(20)25)17-15-28-33-22(26-7-4-8-32-9-11-35-12-10-32)14-21(31-23(17)33)30-19-5-3-6-27-24(19)34-2/h3,5-6,14-15,18,20,26,29H,1,4,7-13H2,2H3,(H,30,31)/t18-,20+/m1/s1
• InChIKey: KHWFZFMTKNYUOM-QUCCMNQESA-N
• XLogP: 2.68
• TPSA: 100.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.56
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[(1S,2R)-2-fluorocyclopropyl]amino]ethenyl]-5-N-(2-methoxy-3-pyridinyl)-7-N-(3-morpholin-4-ylpropyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine?

The IUPAC name of 3-[1-[[(1S,2R)-2-fluorocyclopropyl]amino]ethenyl]-5-N-(2-methoxy-3-pyridinyl)-7-N-(3-morpholin-4-ylpropyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine (CID 157431035) is 3-[1-[[(1S,2R)-2-fluorocyclopropyl]amino]ethenyl]-5-N-(2-methoxy-3-pyridinyl)-7-N-(3-morpholin-4-ylpropyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine.

What is the SMILES notation for 3-[1-[[(1S,2R)-2-fluorocyclopropyl]amino]ethenyl]-5-N-(2-methoxy-3-pyridinyl)-7-N-(3-morpholin-4-ylpropyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine?

The canonical SMILES for 3-[1-[[(1S,2R)-2-fluorocyclopropyl]amino]ethenyl]-5-N-(2-methoxy-3-pyridinyl)-7-N-(3-morpholin-4-ylpropyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine is C=C(N[C@H]1C[C@H]1F)c1cnn2c(NCCCN3CCOCC3)cc(Nc3cccnc3OC)nc12.

What is the InChIKey of 3-[1-[[(1S,2R)-2-fluorocyclopropyl]amino]ethenyl]-5-N-(2-methoxy-3-pyridinyl)-7-N-(3-morpholin-4-ylpropyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine?

The InChIKey is KHWFZFMTKNYUOM-QUCCMNQESA-N. The full InChI is InChI=1S/C24H31FN8O2/c1-16(29-20-13-18(20)25)17-15-28-33-22(26-7-4-8-32-9-11-35-12-10-32)14-21(31-23(17)33)30-19-5-3-6-27-24(19)34-2/h3,5-6,14-15,18,20,26,29H,1,4,7-13H2,2H3,(H,30,31)/t18-,20+/m1/s1.

What are the key properties of 3-[1-[[(1S,2R)-2-fluorocyclopropyl]amino]ethenyl]-5-N-(2-methoxy-3-pyridinyl)-7-N-(3-morpholin-4-ylpropyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine?

3-[1-[[(1S,2R)-2-fluorocyclopropyl]amino]ethenyl]-5-N-(2-methoxy-3-pyridinyl)-7-N-(3-morpholin-4-ylpropyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine has a molecular weight of 482.56 g/mol, XLogP of 2.68, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[(1S,2R)-2-fluorocyclopropyl]amino]ethenyl]-5-N-(2-methoxy-3-pyridinyl)-7-N-(3-morpholin-4-ylpropyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine is sourced from PubChem (CID 157431035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).