6-chloro-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine

C20H17ClFN5O — CID 160985688

About 6-chloro-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine

6-chloro-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine (PubChem CID 160985688) has the molecular formula C20H17ClFN5O and a molecular weight of 397.84 g/mol. Its IUPAC name is 6-chloro-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-chloro-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
• PubChem CID: 160985688
• Molecular Formula: C20H17ClFN5O
• Molecular Weight: 397.84 g/mol
• Exact Mass: 397.11
• IUPAC Name: 6-chloro-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
• SMILES: C/C=C/c1cc(Nc2cc(Cl)nc(Oc3ccc4c(c3F)C=C(C)C4)n2)n[nH]1
• InChI: InChI=1S/C20H17ClFN5O/c1-3-4-13-9-18(27-26-13)24-17-10-16(21)23-20(25-17)28-15-6-5-12-7-11(2)8-14(12)19(15)22/h3-6,8-10H,7H2,1-2H3,(H2,23,24,25,26,27)/b4-3+
• InChIKey: TTYGDYKKMSNZGI-ONEGZZNKSA-N
• XLogP: 5.52
• TPSA: 75.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.84
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-chloro-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine (CID 160985688) is 6-chloro-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine.

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

The canonical SMILES for 6-chloro-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine is C/C=C/c1cc(Nc2cc(Cl)nc(Oc3ccc4c(c3F)C=C(C)C4)n2)n[nH]1.

What is the InChIKey of 6-chloro-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine?

The InChIKey is TTYGDYKKMSNZGI-ONEGZZNKSA-N. The full InChI is InChI=1S/C20H17ClFN5O/c1-3-4-13-9-18(27-26-13)24-17-10-16(21)23-20(25-17)28-15-6-5-12-7-11(2)8-14(12)19(15)22/h3-6,8-10H,7H2,1-2H3,(H2,23,24,25,26,27)/b4-3+.

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

6-chloro-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine has a molecular weight of 397.84 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 160985688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).