2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-N-(3-imidazol-1-ylpropyl)-4-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine

C25H25F2N9O — CID 90147487

About 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-N-(3-imidazol-1-ylpropyl)-4-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine

2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-N-(3-imidazol-1-ylpropyl)-4-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine (PubChem CID 90147487) has the molecular formula C25H25F2N9O and a molecular weight of 505.53 g/mol. Its IUPAC name is 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-N-(3-imidazol-1-ylpropyl)-4-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-N-(3-imidazol-1-ylpropyl)-4-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine
• PubChem CID: 90147487
• Molecular Formula: C25H25F2N9O
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.22
• IUPAC Name: 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-N-(3-imidazol-1-ylpropyl)-4-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine
• SMILES: C/C=C/c1cc(Nc2cc(NCCCn3ccnc3)nc(Oc3cc(F)c4[nH]c(C)cc4c3F)n2)n[nH]1
• InChI: InChI=1S/C25H25F2N9O/c1-3-5-16-11-22(35-34-16)31-21-13-20(29-6-4-8-36-9-7-28-14-36)32-25(33-21)37-19-12-18(26)24-17(23(19)27)10-15(2)30-24/h3,5,7,9-14,30H,4,6,8H2,1-2H3,(H3,29,31,32,33,34,35)/b5-3+
• InChIKey: VXQWQEAEDMBAOE-HWKANZROSA-N
• XLogP: 5.54
• TPSA: 121.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-N-(3-imidazol-1-ylpropyl)-4-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine?

The IUPAC name of 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-N-(3-imidazol-1-ylpropyl)-4-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine (CID 90147487) is 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-N-(3-imidazol-1-ylpropyl)-4-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine.

What is the SMILES notation for 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-N-(3-imidazol-1-ylpropyl)-4-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine?

The canonical SMILES for 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-N-(3-imidazol-1-ylpropyl)-4-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine is C/C=C/c1cc(Nc2cc(NCCCn3ccnc3)nc(Oc3cc(F)c4[nH]c(C)cc4c3F)n2)n[nH]1.

What is the InChIKey of 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-N-(3-imidazol-1-ylpropyl)-4-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine?

The InChIKey is VXQWQEAEDMBAOE-HWKANZROSA-N. The full InChI is InChI=1S/C25H25F2N9O/c1-3-5-16-11-22(35-34-16)31-21-13-20(29-6-4-8-36-9-7-28-14-36)32-25(33-21)37-19-12-18(26)24-17(23(19)27)10-15(2)30-24/h3,5,7,9-14,30H,4,6,8H2,1-2H3,(H3,29,31,32,33,34,35)/b5-3+.

What are the key properties of 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-N-(3-imidazol-1-ylpropyl)-4-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine?

2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-N-(3-imidazol-1-ylpropyl)-4-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine has a molecular weight of 505.53 g/mol, XLogP of 5.54, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-N-(3-imidazol-1-ylpropyl)-4-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine is sourced from PubChem (CID 90147487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).