5-[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide

C28H32F3N7O2 — CID 59596407

IUPAC5-[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide
SMILESCN1CCN(CCCNc2cc(Oc3ccc4c(c3)CCN4C(=O)Nc3cccc(C(F)(F)F)c3)ncn2)CC1
InChIInChI=1S/C28H32F3N7O2/c1-36-12-14-37(15-13-36)10-3-9-32-25-18-26(34-19-33-25)40-23-6-7-24-20(16-23)8-11-38(24)27(39)35-22-5-2-4-21(17-22)28(29,30)31/h2,4-7,16-19H,3,8-15H2,1H3,(H,35,39)(H,32,33,34)
InChIKeyHKULMFBUXPTHSN-UHFFFAOYSA-N
MW555.61 g/mol
LogP4.93
Rot. Bonds8

About 5-[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide

5-[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide (PubChem CID 59596407) has the molecular formula C28H32F3N7O2 and a molecular weight of 555.61 g/mol. Its IUPAC name is 5-[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide.

Molecular Properties

Compound Name5-[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide
PubChem CID59596407
Molecular FormulaC28H32F3N7O2
Molecular Weight555.61 g/mol
Exact Mass555.26
IUPAC Name5-[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide
SMILESCN1CCN(CCCNc2cc(Oc3ccc4c(c3)CCN4C(=O)Nc3cccc(C(F)(F)F)c3)ncn2)CC1
InChIInChI=1S/C28H32F3N7O2/c1-36-12-14-37(15-13-36)10-3-9-32-25-18-26(34-19-33-25)40-23-6-7-24-20(16-23)8-11-38(24)27(39)35-22-5-2-4-21(17-22)28(29,30)31/h2,4-7,16-19H,3,8-15H2,1H3,(H,35,39)(H,32,33,34)
InChIKeyHKULMFBUXPTHSN-UHFFFAOYSA-N
XLogP4.93
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.61
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide?
The IUPAC name of 5-[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide (CID 59596407) is 5-[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide.
What is the SMILES notation for 5-[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide?
The canonical SMILES for 5-[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide is CN1CCN(CCCNc2cc(Oc3ccc4c(c3)CCN4C(=O)Nc3cccc(C(F)(F)F)c3)ncn2)CC1.
What is the InChIKey of 5-[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide?
The InChIKey is HKULMFBUXPTHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N7O2/c1-36-12-14-37(15-13-36)10-3-9-32-25-18-26(34-19-33-25)40-23-6-7-24-20(16-23)8-11-38(24)27(39)35-22-5-2-4-21(17-22)28(29,30)31/h2,4-7,16-19H,3,8-15H2,1H3,(H,35,39)(H,32,33,34).
What are the key properties of 5-[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide?
5-[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide has a molecular weight of 555.61 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide is sourced from PubChem (CID 59596407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).