5-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine

C25H26ClFN6O — CID 122520760

IUPAC5-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
SMILESCCN1CCN(CC1)C2=CC=C(C=C2)NC3=C(C(=NC=N3)OC4=C(C5=C(C=C4)NC(=C5)C)F)Cl
InChIInChI=1S/C25H26ClFN6O/c1-3-32-10-12-33(13-11-32)18-6-4-17(5-7-18)31-24-22(26)25(29-15-28-24)34-21-9-8-20-19(23(21)27)14-16(2)30-20/h4-9,14-15,30H,3,10-13H2,1-2H3,(H,28,29,31)
InChIKeyJXUQGHPNWKXMJA-UHFFFAOYSA-N
MW481.00 g/mol
LogP5.50
Rot. Bonds6

About 5-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine

5-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine (PubChem CID 122520760) has the molecular formula C25H26ClFN6O and a molecular weight of 481.00 g/mol. Its IUPAC name is 5-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
PubChem CID122520760
Molecular FormulaC25H26ClFN6O
Molecular Weight481.00 g/mol
Exact Mass480.18
IUPAC Name5-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
SMILESCCN1CCN(CC1)C2=CC=C(C=C2)NC3=C(C(=NC=N3)OC4=C(C5=C(C=C4)NC(=C5)C)F)Cl
InChIInChI=1S/C25H26ClFN6O/c1-3-32-10-12-33(13-11-32)18-6-4-17(5-7-18)31-24-22(26)25(29-15-28-24)34-21-9-8-20-19(23(21)27)14-16(2)30-20/h4-9,14-15,30H,3,10-13H2,1-2H3,(H,28,29,31)
InChIKeyJXUQGHPNWKXMJA-UHFFFAOYSA-N
XLogP5.50
TPSA69.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity647

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.00
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine?
The IUPAC name of 5-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine (CID 122520760) is 5-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine?
The canonical SMILES for 5-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine is CCN1CCN(CC1)C2=CC=C(C=C2)NC3=C(C(=NC=N3)OC4=C(C5=C(C=C4)NC(=C5)C)F)Cl.
What is the InChIKey of 5-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine?
The InChIKey is JXUQGHPNWKXMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN6O/c1-3-32-10-12-33(13-11-32)18-6-4-17(5-7-18)31-24-22(26)25(29-15-28-24)34-21-9-8-20-19(23(21)27)14-16(2)30-20/h4-9,14-15,30H,3,10-13H2,1-2H3,(H,28,29,31).
What are the key properties of 5-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine?
5-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine has a molecular weight of 481.00 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine is sourced from PubChem (CID 122520760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).