(3E,5E)-6-[[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]-N-(3-methylbutyl)hepta-1,3,5-triene-3-sulfonamide

C26H35N5O3S — CID 134488591

IUPAC(3E,5E)-6-[[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]-N-(3-methylbutyl)hepta-1,3,5-triene-3-sulfonamide
SMILESC=C/C(=C\C=C(/C)Nc1nccc(N2CCCc3cc(OC)ccc32)n1)S(=O)(=O)NCCC(C)C
InChIInChI=1S/C26H35N5O3S/c1-6-23(35(32,33)28-16-13-19(2)3)11-9-20(4)29-26-27-15-14-25(30-26)31-17-7-8-21-18-22(34-5)10-12-24(21)31/h6,9-12,14-15,18-19,28H,1,7-8,13,16-17H2,2-5H3,(H,27,29,30)/b20-9+,23-11+
InChIKeyXOTVRKIQQGIPGW-OOFQOJLCSA-N
MW497.67 g/mol
LogP4.92
Rot. Bonds11

About (3E,5E)-6-[[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]-N-(3-methylbutyl)hepta-1,3,5-triene-3-sulfonamide

(3E,5E)-6-[[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]-N-(3-methylbutyl)hepta-1,3,5-triene-3-sulfonamide (PubChem CID 134488591) has the molecular formula C26H35N5O3S and a molecular weight of 497.67 g/mol. Its IUPAC name is (3E,5E)-6-[[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]-N-(3-methylbutyl)hepta-1,3,5-triene-3-sulfonamide.

Molecular Properties

Compound Name(3E,5E)-6-[[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]-N-(3-methylbutyl)hepta-1,3,5-triene-3-sulfonamide
PubChem CID134488591
Molecular FormulaC26H35N5O3S
Molecular Weight497.67 g/mol
Exact Mass497.25
IUPAC Name(3E,5E)-6-[[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]-N-(3-methylbutyl)hepta-1,3,5-triene-3-sulfonamide
SMILESC=C/C(=C\C=C(/C)Nc1nccc(N2CCCc3cc(OC)ccc32)n1)S(=O)(=O)NCCC(C)C
InChIInChI=1S/C26H35N5O3S/c1-6-23(35(32,33)28-16-13-19(2)3)11-9-20(4)29-26-27-15-14-25(30-26)31-17-7-8-21-18-22(34-5)10-12-24(21)31/h6,9-12,14-15,18-19,28H,1,7-8,13,16-17H2,2-5H3,(H,27,29,30)/b20-9+,23-11+
InChIKeyXOTVRKIQQGIPGW-OOFQOJLCSA-N
XLogP4.92
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.67
LogP ≤ 54.92
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 (3E,5E)-6-[[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]-N-(3-methylbutyl)hepta-1,3,5-triene-3-sulfonamide?
The IUPAC name of (3E,5E)-6-[[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]-N-(3-methylbutyl)hepta-1,3,5-triene-3-sulfonamide (CID 134488591) is (3E,5E)-6-[[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]-N-(3-methylbutyl)hepta-1,3,5-triene-3-sulfonamide.
What is the SMILES notation for (3E,5E)-6-[[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]-N-(3-methylbutyl)hepta-1,3,5-triene-3-sulfonamide?
The canonical SMILES for (3E,5E)-6-[[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]-N-(3-methylbutyl)hepta-1,3,5-triene-3-sulfonamide is C=C/C(=C\C=C(/C)Nc1nccc(N2CCCc3cc(OC)ccc32)n1)S(=O)(=O)NCCC(C)C.
What is the InChIKey of (3E,5E)-6-[[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]-N-(3-methylbutyl)hepta-1,3,5-triene-3-sulfonamide?
The InChIKey is XOTVRKIQQGIPGW-OOFQOJLCSA-N. The full InChI is InChI=1S/C26H35N5O3S/c1-6-23(35(32,33)28-16-13-19(2)3)11-9-20(4)29-26-27-15-14-25(30-26)31-17-7-8-21-18-22(34-5)10-12-24(21)31/h6,9-12,14-15,18-19,28H,1,7-8,13,16-17H2,2-5H3,(H,27,29,30)/b20-9+,23-11+.
What are the key properties of (3E,5E)-6-[[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]-N-(3-methylbutyl)hepta-1,3,5-triene-3-sulfonamide?
(3E,5E)-6-[[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]-N-(3-methylbutyl)hepta-1,3,5-triene-3-sulfonamide has a molecular weight of 497.67 g/mol, XLogP of 4.92, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6-[[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]-N-(3-methylbutyl)hepta-1,3,5-triene-3-sulfonamide is sourced from PubChem (CID 134488591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).