1-[6-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one

C26H27N7O2 — CID 151235424

IUPAC1-[6-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2ccc(Nc3ncnc(Nc4ccc(C(=O)N5CCCCC5)cc4)n3)cc21
InChIInChI=1S/C26H27N7O2/c1-2-23(34)33-15-12-18-6-11-21(16-22(18)33)30-26-28-17-27-25(31-26)29-20-9-7-19(8-10-20)24(35)32-13-4-3-5-14-32/h2,6-11,16-17H,1,3-5,12-15H2,(H2,27,28,29,30,31)
InChIKeyNPDZQULEJWBSLS-UHFFFAOYSA-N
MW469.55 g/mol
LogP4.06
Rot. Bonds6

About 1-[6-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one

1-[6-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one (PubChem CID 151235424) has the molecular formula C26H27N7O2 and a molecular weight of 469.55 g/mol. Its IUPAC name is 1-[6-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[6-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one
PubChem CID151235424
Molecular FormulaC26H27N7O2
Molecular Weight469.55 g/mol
Exact Mass469.22
IUPAC Name1-[6-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2ccc(Nc3ncnc(Nc4ccc(C(=O)N5CCCCC5)cc4)n3)cc21
InChIInChI=1S/C26H27N7O2/c1-2-23(34)33-15-12-18-6-11-21(16-22(18)33)30-26-28-17-27-25(31-26)29-20-9-7-19(8-10-20)24(35)32-13-4-3-5-14-32/h2,6-11,16-17H,1,3-5,12-15H2,(H2,27,28,29,30,31)
InChIKeyNPDZQULEJWBSLS-UHFFFAOYSA-N
XLogP4.06
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[6-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one (CID 151235424) is 1-[6-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[6-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[6-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one is C=CC(=O)N1CCc2ccc(Nc3ncnc(Nc4ccc(C(=O)N5CCCCC5)cc4)n3)cc21.
What is the InChIKey of 1-[6-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one?
The InChIKey is NPDZQULEJWBSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2/c1-2-23(34)33-15-12-18-6-11-21(16-22(18)33)30-26-28-17-27-25(31-26)29-20-9-7-19(8-10-20)24(35)32-13-4-3-5-14-32/h2,6-11,16-17H,1,3-5,12-15H2,(H2,27,28,29,30,31).
What are the key properties of 1-[6-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one?
1-[6-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one has a molecular weight of 469.55 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one is sourced from PubChem (CID 151235424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).