6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-3-piperazin-1-ylpropoxyiminomethyl]pyrimidin-4-amine

C21H26FN7O2 — CID 44512176

IUPAC6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-3-piperazin-1-ylpropoxyiminomethyl]pyrimidin-4-amine
SMILESCc1cc2c(F)c(Oc3ncnc(N)c3/C=N/OCCCN3CCNCC3)ccc2[nH]1
InChIInChI=1S/C21H26FN7O2/c1-14-11-15-17(28-14)3-4-18(19(15)22)31-21-16(20(23)25-13-26-21)12-27-30-10-2-7-29-8-5-24-6-9-29/h3-4,11-13,24,28H,2,5-10H2,1H3,(H2,23,25,26)/b27-12+
InChIKeySEPYSEPEBJLEAG-KKMKTNMSSA-N
MW427.48 g/mol
LogP2.43
Rot. Bonds8

About 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-3-piperazin-1-ylpropoxyiminomethyl]pyrimidin-4-amine

6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-3-piperazin-1-ylpropoxyiminomethyl]pyrimidin-4-amine (PubChem CID 44512176) has the molecular formula C21H26FN7O2 and a molecular weight of 427.48 g/mol. Its IUPAC name is 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-3-piperazin-1-ylpropoxyiminomethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-3-piperazin-1-ylpropoxyiminomethyl]pyrimidin-4-amine
PubChem CID44512176
Molecular FormulaC21H26FN7O2
Molecular Weight427.48 g/mol
Exact Mass427.21
IUPAC Name6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-3-piperazin-1-ylpropoxyiminomethyl]pyrimidin-4-amine
SMILESCc1cc2c(F)c(Oc3ncnc(N)c3/C=N/OCCCN3CCNCC3)ccc2[nH]1
InChIInChI=1S/C21H26FN7O2/c1-14-11-15-17(28-14)3-4-18(19(15)22)31-21-16(20(23)25-13-26-21)12-27-30-10-2-7-29-8-5-24-6-9-29/h3-4,11-13,24,28H,2,5-10H2,1H3,(H2,23,25,26)/b27-12+
InChIKeySEPYSEPEBJLEAG-KKMKTNMSSA-N
XLogP2.43
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-3-piperazin-1-ylpropoxyiminomethyl]pyrimidin-4-amine?
The IUPAC name of 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-3-piperazin-1-ylpropoxyiminomethyl]pyrimidin-4-amine (CID 44512176) is 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-3-piperazin-1-ylpropoxyiminomethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-3-piperazin-1-ylpropoxyiminomethyl]pyrimidin-4-amine?
The canonical SMILES for 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-3-piperazin-1-ylpropoxyiminomethyl]pyrimidin-4-amine is Cc1cc2c(F)c(Oc3ncnc(N)c3/C=N/OCCCN3CCNCC3)ccc2[nH]1.
What is the InChIKey of 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-3-piperazin-1-ylpropoxyiminomethyl]pyrimidin-4-amine?
The InChIKey is SEPYSEPEBJLEAG-KKMKTNMSSA-N. The full InChI is InChI=1S/C21H26FN7O2/c1-14-11-15-17(28-14)3-4-18(19(15)22)31-21-16(20(23)25-13-26-21)12-27-30-10-2-7-29-8-5-24-6-9-29/h3-4,11-13,24,28H,2,5-10H2,1H3,(H2,23,25,26)/b27-12+.
What are the key properties of 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-3-piperazin-1-ylpropoxyiminomethyl]pyrimidin-4-amine?
6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-3-piperazin-1-ylpropoxyiminomethyl]pyrimidin-4-amine has a molecular weight of 427.48 g/mol, XLogP of 2.43, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-3-piperazin-1-ylpropoxyiminomethyl]pyrimidin-4-amine is sourced from PubChem (CID 44512176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).