5-fluoro-2-[4-(2-fluoro-3-phenylprop-2-enyl)sulfonylpiperazin-1-yl]-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)quinolin-4-amine

C32H34F2N6O3S — CID 174666282

IUPAC5-fluoro-2-[4-(2-fluoro-3-phenylprop-2-enyl)sulfonylpiperazin-1-yl]-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)quinolin-4-amine
SMILESCc1c(N2CCN(S(=O)(=O)CC(F)=Cc3ccccc3)CC2)nc2cccc(F)c2c1Nc1cncc(N2CCOCC2)c1
InChIInChI=1S/C32H34F2N6O3S/c1-23-31(36-26-19-27(21-35-20-26)38-14-16-43-17-15-38)30-28(34)8-5-9-29(30)37-32(23)39-10-12-40(13-11-39)44(41,42)22-25(33)18-24-6-3-2-4-7-24/h2-9,18-21H,10-17,22H2,1H3,(H,36,37)
InChIKeyHAUKQSPBSYHXKS-UHFFFAOYSA-N
MW620.73 g/mol
LogP5.12
Rot. Bonds8

About 5-fluoro-2-[4-(2-fluoro-3-phenylprop-2-enyl)sulfonylpiperazin-1-yl]-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)quinolin-4-amine

5-fluoro-2-[4-(2-fluoro-3-phenylprop-2-enyl)sulfonylpiperazin-1-yl]-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)quinolin-4-amine (PubChem CID 174666282) has the molecular formula C32H34F2N6O3S and a molecular weight of 620.73 g/mol. Its IUPAC name is 5-fluoro-2-[4-(2-fluoro-3-phenylprop-2-enyl)sulfonylpiperazin-1-yl]-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)quinolin-4-amine.

Molecular Properties

Compound Name5-fluoro-2-[4-(2-fluoro-3-phenylprop-2-enyl)sulfonylpiperazin-1-yl]-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)quinolin-4-amine
PubChem CID174666282
Molecular FormulaC32H34F2N6O3S
Molecular Weight620.73 g/mol
Exact Mass620.24
IUPAC Name5-fluoro-2-[4-(2-fluoro-3-phenylprop-2-enyl)sulfonylpiperazin-1-yl]-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)quinolin-4-amine
SMILESCc1c(N2CCN(S(=O)(=O)CC(F)=Cc3ccccc3)CC2)nc2cccc(F)c2c1Nc1cncc(N2CCOCC2)c1
InChIInChI=1S/C32H34F2N6O3S/c1-23-31(36-26-19-27(21-35-20-26)38-14-16-43-17-15-38)30-28(34)8-5-9-29(30)37-32(23)39-10-12-40(13-11-39)44(41,42)22-25(33)18-24-6-3-2-4-7-24/h2-9,18-21H,10-17,22H2,1H3,(H,36,37)
InChIKeyHAUKQSPBSYHXKS-UHFFFAOYSA-N
XLogP5.12
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.73
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[4-(2-fluoro-3-phenylprop-2-enyl)sulfonylpiperazin-1-yl]-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)quinolin-4-amine?
The IUPAC name of 5-fluoro-2-[4-(2-fluoro-3-phenylprop-2-enyl)sulfonylpiperazin-1-yl]-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)quinolin-4-amine (CID 174666282) is 5-fluoro-2-[4-(2-fluoro-3-phenylprop-2-enyl)sulfonylpiperazin-1-yl]-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)quinolin-4-amine.
What is the SMILES notation for 5-fluoro-2-[4-(2-fluoro-3-phenylprop-2-enyl)sulfonylpiperazin-1-yl]-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)quinolin-4-amine?
The canonical SMILES for 5-fluoro-2-[4-(2-fluoro-3-phenylprop-2-enyl)sulfonylpiperazin-1-yl]-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)quinolin-4-amine is Cc1c(N2CCN(S(=O)(=O)CC(F)=Cc3ccccc3)CC2)nc2cccc(F)c2c1Nc1cncc(N2CCOCC2)c1.
What is the InChIKey of 5-fluoro-2-[4-(2-fluoro-3-phenylprop-2-enyl)sulfonylpiperazin-1-yl]-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)quinolin-4-amine?
The InChIKey is HAUKQSPBSYHXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F2N6O3S/c1-23-31(36-26-19-27(21-35-20-26)38-14-16-43-17-15-38)30-28(34)8-5-9-29(30)37-32(23)39-10-12-40(13-11-39)44(41,42)22-25(33)18-24-6-3-2-4-7-24/h2-9,18-21H,10-17,22H2,1H3,(H,36,37).
What are the key properties of 5-fluoro-2-[4-(2-fluoro-3-phenylprop-2-enyl)sulfonylpiperazin-1-yl]-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)quinolin-4-amine?
5-fluoro-2-[4-(2-fluoro-3-phenylprop-2-enyl)sulfonylpiperazin-1-yl]-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)quinolin-4-amine has a molecular weight of 620.73 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[4-(2-fluoro-3-phenylprop-2-enyl)sulfonylpiperazin-1-yl]-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)quinolin-4-amine is sourced from PubChem (CID 174666282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).