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

C20H18F2N6O — CID 118446823

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

2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-methyl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine (PubChem CID 118446823) has the molecular formula C20H18F2N6O and a molecular weight of 396.40 g/mol. Its IUPAC name is 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-methyl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-methyl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
• PubChem CID: 118446823
• Molecular Formula: C20H18F2N6O
• Molecular Weight: 396.40 g/mol
• Exact Mass: 396.15
• IUPAC Name: 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-methyl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
• SMILES: C/C=C/c1cc(Nc2cc(C)nc(Oc3cc(F)c4[nH]c(C)cc4c3F)n2)n[nH]1
• InChI: InChI=1S/C20H18F2N6O/c1-4-5-12-8-17(28-27-12)25-16-7-11(3)24-20(26-16)29-15-9-14(21)19-13(18(15)22)6-10(2)23-19/h4-9,23H,1-3H3,(H2,24,25,26,27,28)/b5-4+
• InChIKey: HOUXRLDIQYDKAB-SNAWJCMRSA-N
• XLogP: 5.15
• TPSA: 91.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.40
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-methyl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine (CID 118446823) is 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-methyl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine.

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

The canonical SMILES for 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-methyl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine is C/C=C/c1cc(Nc2cc(C)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-methyl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine?

The InChIKey is HOUXRLDIQYDKAB-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H18F2N6O/c1-4-5-12-8-17(28-27-12)25-16-7-11(3)24-20(26-16)29-15-9-14(21)19-13(18(15)22)6-10(2)23-19/h4-9,23H,1-3H3,(H2,24,25,26,27,28)/b5-4+.

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

2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-methyl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine has a molecular weight of 396.40 g/mol, XLogP of 5.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-methyl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 118446823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).