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

C22H28FN7O4S — CID 44512177

IUPAC6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-3-(4-methylsulfonylpiperazin-1-yl)propoxyiminomethyl]pyrimidin-4-amine
SMILESCc1cc2c(F)c(Oc3ncnc(N)c3/C=N/OCCCN3CCN(S(C)(=O)=O)CC3)ccc2[nH]1
InChIInChI=1S/C22H28FN7O4S/c1-15-12-16-18(28-15)4-5-19(20(16)23)34-22-17(21(24)25-14-26-22)13-27-33-11-3-6-29-7-9-30(10-8-29)35(2,31)32/h4-5,12-14,28H,3,6-11H2,1-2H3,(H2,24,25,26)/b27-13+
InChIKeySRBFBFXYEBCTFP-UVHMKAGCSA-N
MW505.58 g/mol
LogP2.10
Rot. Bonds9

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

6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-3-(4-methylsulfonylpiperazin-1-yl)propoxyiminomethyl]pyrimidin-4-amine (PubChem CID 44512177) has the molecular formula C22H28FN7O4S and a molecular weight of 505.58 g/mol. Its IUPAC name is 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-3-(4-methylsulfonylpiperazin-1-yl)propoxyiminomethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-3-(4-methylsulfonylpiperazin-1-yl)propoxyiminomethyl]pyrimidin-4-amine
PubChem CID44512177
Molecular FormulaC22H28FN7O4S
Molecular Weight505.58 g/mol
Exact Mass505.19
IUPAC Name6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-3-(4-methylsulfonylpiperazin-1-yl)propoxyiminomethyl]pyrimidin-4-amine
SMILESCc1cc2c(F)c(Oc3ncnc(N)c3/C=N/OCCCN3CCN(S(C)(=O)=O)CC3)ccc2[nH]1
InChIInChI=1S/C22H28FN7O4S/c1-15-12-16-18(28-15)4-5-19(20(16)23)34-22-17(21(24)25-14-26-22)13-27-33-11-3-6-29-7-9-30(10-8-29)35(2,31)32/h4-5,12-14,28H,3,6-11H2,1-2H3,(H2,24,25,26)/b27-13+
InChIKeySRBFBFXYEBCTFP-UVHMKAGCSA-N
XLogP2.10
TPSA139.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(4-methylsulfonylpiperazin-1-yl)propoxyiminomethyl]pyrimidin-4-amine?
The IUPAC name of 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-3-(4-methylsulfonylpiperazin-1-yl)propoxyiminomethyl]pyrimidin-4-amine (CID 44512177) is 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-3-(4-methylsulfonylpiperazin-1-yl)propoxyiminomethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-3-(4-methylsulfonylpiperazin-1-yl)propoxyiminomethyl]pyrimidin-4-amine?
The canonical SMILES for 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-3-(4-methylsulfonylpiperazin-1-yl)propoxyiminomethyl]pyrimidin-4-amine is Cc1cc2c(F)c(Oc3ncnc(N)c3/C=N/OCCCN3CCN(S(C)(=O)=O)CC3)ccc2[nH]1.
What is the InChIKey of 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-3-(4-methylsulfonylpiperazin-1-yl)propoxyiminomethyl]pyrimidin-4-amine?
The InChIKey is SRBFBFXYEBCTFP-UVHMKAGCSA-N. The full InChI is InChI=1S/C22H28FN7O4S/c1-15-12-16-18(28-15)4-5-19(20(16)23)34-22-17(21(24)25-14-26-22)13-27-33-11-3-6-29-7-9-30(10-8-29)35(2,31)32/h4-5,12-14,28H,3,6-11H2,1-2H3,(H2,24,25,26)/b27-13+.
What are the key properties of 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-3-(4-methylsulfonylpiperazin-1-yl)propoxyiminomethyl]pyrimidin-4-amine?
6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-3-(4-methylsulfonylpiperazin-1-yl)propoxyiminomethyl]pyrimidin-4-amine has a molecular weight of 505.58 g/mol, XLogP of 2.10, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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-(4-methylsulfonylpiperazin-1-yl)propoxyiminomethyl]pyrimidin-4-amine is sourced from PubChem (CID 44512177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).