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

C31H34FN7O3S — CID 174654705

IUPAC5-fluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-[4-(3-pyridin-3-ylprop-2-enylsulfonyl)piperazin-1-yl]quinolin-4-amine
SMILESCc1c(N2CCN(S(=O)(=O)CC=Cc3cccnc3)CC2)nc2cccc(F)c2c1Nc1cncc(N2CCOCC2)c1
InChIInChI=1S/C31H34FN7O3S/c1-23-30(35-25-19-26(22-34-21-25)37-14-16-42-17-15-37)29-27(32)7-2-8-28(29)36-31(23)38-10-12-39(13-11-38)43(40,41)18-4-6-24-5-3-9-33-20-24/h2-9,19-22H,10-18H2,1H3,(H,35,36)
InChIKeyZNMCHYQTCXEJNY-UHFFFAOYSA-N
MW603.72 g/mol
LogP4.22
Rot. Bonds8

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

5-fluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-[4-(3-pyridin-3-ylprop-2-enylsulfonyl)piperazin-1-yl]quinolin-4-amine (PubChem CID 174654705) 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-(3-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-(3-pyridin-3-ylprop-2-enylsulfonyl)piperazin-1-yl]quinolin-4-amine
PubChem CID174654705
Molecular FormulaC31H34FN7O3S
Molecular Weight603.72 g/mol
Exact Mass603.24
IUPAC Name5-fluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-[4-(3-pyridin-3-ylprop-2-enylsulfonyl)piperazin-1-yl]quinolin-4-amine
SMILESCc1c(N2CCN(S(=O)(=O)CC=Cc3cccnc3)CC2)nc2cccc(F)c2c1Nc1cncc(N2CCOCC2)c1
InChIInChI=1S/C31H34FN7O3S/c1-23-30(35-25-19-26(22-34-21-25)37-14-16-42-17-15-37)29-27(32)7-2-8-28(29)36-31(23)38-10-12-39(13-11-38)43(40,41)18-4-6-24-5-3-9-33-20-24/h2-9,19-22H,10-18H2,1H3,(H,35,36)
InChIKeyZNMCHYQTCXEJNY-UHFFFAOYSA-N
XLogP4.22
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 ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-(3-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-(3-pyridin-3-ylprop-2-enylsulfonyl)piperazin-1-yl]quinolin-4-amine (CID 174654705) is 5-fluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-[4-(3-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-(3-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-(3-pyridin-3-ylprop-2-enylsulfonyl)piperazin-1-yl]quinolin-4-amine is Cc1c(N2CCN(S(=O)(=O)CC=Cc3cccnc3)CC2)nc2cccc(F)c2c1Nc1cncc(N2CCOCC2)c1.
What is the InChIKey of 5-fluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-[4-(3-pyridin-3-ylprop-2-enylsulfonyl)piperazin-1-yl]quinolin-4-amine?
The InChIKey is ZNMCHYQTCXEJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN7O3S/c1-23-30(35-25-19-26(22-34-21-25)37-14-16-42-17-15-37)29-27(32)7-2-8-28(29)36-31(23)38-10-12-39(13-11-38)43(40,41)18-4-6-24-5-3-9-33-20-24/h2-9,19-22H,10-18H2,1H3,(H,35,36).
What are the key properties of 5-fluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-[4-(3-pyridin-3-ylprop-2-enylsulfonyl)piperazin-1-yl]quinolin-4-amine?
5-fluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-[4-(3-pyridin-3-ylprop-2-enylsulfonyl)piperazin-1-yl]quinolin-4-amine has a molecular weight of 603.72 g/mol, XLogP of 4.22, 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-(3-pyridin-3-ylprop-2-enylsulfonyl)piperazin-1-yl]quinolin-4-amine is sourced from PubChem (CID 174654705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).