5-fluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-[4-(1-pyridin-3-ylprop-2-enylsulfonyl)piperazin-1-yl]quinolin-4-amine

C31H34FN7O3S — CID 174654706

IUPAC5-fluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-[4-(1-pyridin-3-ylprop-2-enylsulfonyl)piperazin-1-yl]quinolin-4-amine
SMILESC=CC(c1cccnc1)S(=O)(=O)N1CCN(c2nc3cccc(F)c3c(Nc3cncc(N4CCOCC4)c3)c2C)CC1
InChIInChI=1S/C31H34FN7O3S/c1-3-28(23-6-5-9-33-19-23)43(40,41)39-12-10-38(11-13-39)31-22(2)30(29-26(32)7-4-8-27(29)36-31)35-24-18-25(21-34-20-24)37-14-16-42-17-15-37/h3-9,18-21,28H,1,10-17H2,2H3,(H,35,36)
InChIKeyZOSKALVQLZHTBW-UHFFFAOYSA-N
MW603.72 g/mol
LogP4.43
Rot. Bonds8

About 5-fluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-[4-(1-pyridin-3-ylprop-2-enylsulfonyl)piperazin-1-yl]quinolin-4-amine

5-fluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-[4-(1-pyridin-3-ylprop-2-enylsulfonyl)piperazin-1-yl]quinolin-4-amine (PubChem CID 174654706) has the molecular formula C31H34FN7O3S and a molecular weight of 603.72 g/mol. Its IUPAC name is 5-fluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-[4-(1-pyridin-3-ylprop-2-enylsulfonyl)piperazin-1-yl]quinolin-4-amine.

Molecular Properties

Compound Name5-fluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-[4-(1-pyridin-3-ylprop-2-enylsulfonyl)piperazin-1-yl]quinolin-4-amine
PubChem CID174654706
Molecular FormulaC31H34FN7O3S
Molecular Weight603.72 g/mol
Exact Mass603.24
IUPAC Name5-fluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-[4-(1-pyridin-3-ylprop-2-enylsulfonyl)piperazin-1-yl]quinolin-4-amine
SMILESC=CC(c1cccnc1)S(=O)(=O)N1CCN(c2nc3cccc(F)c3c(Nc3cncc(N4CCOCC4)c3)c2C)CC1
InChIInChI=1S/C31H34FN7O3S/c1-3-28(23-6-5-9-33-19-23)43(40,41)39-12-10-38(11-13-39)31-22(2)30(29-26(32)7-4-8-27(29)36-31)35-24-18-25(21-34-20-24)37-14-16-42-17-15-37/h3-9,18-21,28H,1,10-17H2,2H3,(H,35,36)
InChIKeyZOSKALVQLZHTBW-UHFFFAOYSA-N
XLogP4.43
TPSA103.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.72
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-[4-(1-pyridin-3-ylprop-2-enylsulfonyl)piperazin-1-yl]quinolin-4-amine?
The IUPAC name of 5-fluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-[4-(1-pyridin-3-ylprop-2-enylsulfonyl)piperazin-1-yl]quinolin-4-amine (CID 174654706) is 5-fluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-[4-(1-pyridin-3-ylprop-2-enylsulfonyl)piperazin-1-yl]quinolin-4-amine.
What is the SMILES notation for 5-fluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-[4-(1-pyridin-3-ylprop-2-enylsulfonyl)piperazin-1-yl]quinolin-4-amine?
The canonical SMILES for 5-fluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-[4-(1-pyridin-3-ylprop-2-enylsulfonyl)piperazin-1-yl]quinolin-4-amine is C=CC(c1cccnc1)S(=O)(=O)N1CCN(c2nc3cccc(F)c3c(Nc3cncc(N4CCOCC4)c3)c2C)CC1.
What is the InChIKey of 5-fluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-[4-(1-pyridin-3-ylprop-2-enylsulfonyl)piperazin-1-yl]quinolin-4-amine?
The InChIKey is ZOSKALVQLZHTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN7O3S/c1-3-28(23-6-5-9-33-19-23)43(40,41)39-12-10-38(11-13-39)31-22(2)30(29-26(32)7-4-8-27(29)36-31)35-24-18-25(21-34-20-24)37-14-16-42-17-15-37/h3-9,18-21,28H,1,10-17H2,2H3,(H,35,36).
What are the key properties of 5-fluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-[4-(1-pyridin-3-ylprop-2-enylsulfonyl)piperazin-1-yl]quinolin-4-amine?
5-fluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-[4-(1-pyridin-3-ylprop-2-enylsulfonyl)piperazin-1-yl]quinolin-4-amine has a molecular weight of 603.72 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-[4-(1-pyridin-3-ylprop-2-enylsulfonyl)piperazin-1-yl]quinolin-4-amine is sourced from PubChem (CID 174654706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).