(2E)-1-[6-(1-ethyl-4-fluoro-2-methylindol-5-yl)oxy-5-fluoropyrimidin-4-yl]-2-piperazin-1-ylpenta-2,4-dien-1-amine

C24H28F2N6O — CID 122520548

IUPAC(2E)-1-[6-(1-ethyl-4-fluoro-2-methylindol-5-yl)oxy-5-fluoropyrimidin-4-yl]-2-piperazin-1-ylpenta-2,4-dien-1-amine
SMILESC=C/C=C(\C(N)c1ncnc(Oc2ccc3c(cc(C)n3CC)c2F)c1F)N1CCNCC1
InChIInChI=1S/C24H28F2N6O/c1-4-6-18(31-11-9-28-10-12-31)22(27)23-21(26)24(30-14-29-23)33-19-8-7-17-16(20(19)25)13-15(3)32(17)5-2/h4,6-8,13-14,22,28H,1,5,9-12,27H2,2-3H3/b18-6+
InChIKeyUFYGGBUAJWAQPN-NGYBGAFCSA-N
MW454.53 g/mol
LogP3.81
Rot. Bonds7

About (2E)-1-[6-(1-ethyl-4-fluoro-2-methylindol-5-yl)oxy-5-fluoropyrimidin-4-yl]-2-piperazin-1-ylpenta-2,4-dien-1-amine

(2E)-1-[6-(1-ethyl-4-fluoro-2-methylindol-5-yl)oxy-5-fluoropyrimidin-4-yl]-2-piperazin-1-ylpenta-2,4-dien-1-amine (PubChem CID 122520548) has the molecular formula C24H28F2N6O and a molecular weight of 454.53 g/mol. Its IUPAC name is (2E)-1-[6-(1-ethyl-4-fluoro-2-methylindol-5-yl)oxy-5-fluoropyrimidin-4-yl]-2-piperazin-1-ylpenta-2,4-dien-1-amine.

Molecular Properties

Compound Name(2E)-1-[6-(1-ethyl-4-fluoro-2-methylindol-5-yl)oxy-5-fluoropyrimidin-4-yl]-2-piperazin-1-ylpenta-2,4-dien-1-amine
PubChem CID122520548
Molecular FormulaC24H28F2N6O
Molecular Weight454.53 g/mol
Exact Mass454.23
IUPAC Name(2E)-1-[6-(1-ethyl-4-fluoro-2-methylindol-5-yl)oxy-5-fluoropyrimidin-4-yl]-2-piperazin-1-ylpenta-2,4-dien-1-amine
SMILESC=C/C=C(\C(N)c1ncnc(Oc2ccc3c(cc(C)n3CC)c2F)c1F)N1CCNCC1
InChIInChI=1S/C24H28F2N6O/c1-4-6-18(31-11-9-28-10-12-31)22(27)23-21(26)24(30-14-29-23)33-19-8-7-17-16(20(19)25)13-15(3)32(17)5-2/h4,6-8,13-14,22,28H,1,5,9-12,27H2,2-3H3/b18-6+
InChIKeyUFYGGBUAJWAQPN-NGYBGAFCSA-N
XLogP3.81
TPSA81.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-1-[6-(1-ethyl-4-fluoro-2-methylindol-5-yl)oxy-5-fluoropyrimidin-4-yl]-2-piperazin-1-ylpenta-2,4-dien-1-amine?
The IUPAC name of (2E)-1-[6-(1-ethyl-4-fluoro-2-methylindol-5-yl)oxy-5-fluoropyrimidin-4-yl]-2-piperazin-1-ylpenta-2,4-dien-1-amine (CID 122520548) is (2E)-1-[6-(1-ethyl-4-fluoro-2-methylindol-5-yl)oxy-5-fluoropyrimidin-4-yl]-2-piperazin-1-ylpenta-2,4-dien-1-amine.
What is the SMILES notation for (2E)-1-[6-(1-ethyl-4-fluoro-2-methylindol-5-yl)oxy-5-fluoropyrimidin-4-yl]-2-piperazin-1-ylpenta-2,4-dien-1-amine?
The canonical SMILES for (2E)-1-[6-(1-ethyl-4-fluoro-2-methylindol-5-yl)oxy-5-fluoropyrimidin-4-yl]-2-piperazin-1-ylpenta-2,4-dien-1-amine is C=C/C=C(\C(N)c1ncnc(Oc2ccc3c(cc(C)n3CC)c2F)c1F)N1CCNCC1.
What is the InChIKey of (2E)-1-[6-(1-ethyl-4-fluoro-2-methylindol-5-yl)oxy-5-fluoropyrimidin-4-yl]-2-piperazin-1-ylpenta-2,4-dien-1-amine?
The InChIKey is UFYGGBUAJWAQPN-NGYBGAFCSA-N. The full InChI is InChI=1S/C24H28F2N6O/c1-4-6-18(31-11-9-28-10-12-31)22(27)23-21(26)24(30-14-29-23)33-19-8-7-17-16(20(19)25)13-15(3)32(17)5-2/h4,6-8,13-14,22,28H,1,5,9-12,27H2,2-3H3/b18-6+.
What are the key properties of (2E)-1-[6-(1-ethyl-4-fluoro-2-methylindol-5-yl)oxy-5-fluoropyrimidin-4-yl]-2-piperazin-1-ylpenta-2,4-dien-1-amine?
(2E)-1-[6-(1-ethyl-4-fluoro-2-methylindol-5-yl)oxy-5-fluoropyrimidin-4-yl]-2-piperazin-1-ylpenta-2,4-dien-1-amine has a molecular weight of 454.53 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-[6-(1-ethyl-4-fluoro-2-methylindol-5-yl)oxy-5-fluoropyrimidin-4-yl]-2-piperazin-1-ylpenta-2,4-dien-1-amine is sourced from PubChem (CID 122520548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).