4-amino-6-[ethyl-[6-fluoro-3-(6-methylsulfonyl-2-pyridinyl)quinolin-2-yl]amino]pyrimidine-5-carbonitrile;tributyl-(6-methylsulfanyl-2-pyridinyl)stannane

C40H51FN8O2S2Sn — CID 67512239

IUPAC4-amino-6-[ethyl-[6-fluoro-3-(6-methylsulfonyl-2-pyridinyl)quinolin-2-yl]amino]pyrimidine-5-carbonitrile;tributyl-(6-methylsulfanyl-2-pyridinyl)stannane
SMILESCCCC[Sn](CCCC)(CCCC)c1cccc(SC)n1.CCN(c1nc2ccc(F)cc2cc1-c1cccc(S(C)(=O)=O)n1)c1ncnc(N)c1C#N
InChIInChI=1S/C22H18FN7O2S.C6H6NS.3C4H9.Sn/c1-3-30(21-16(11-24)20(25)26-12-27-21)22-15(10-13-9-14(23)7-8-17(13)29-22)18-5-4-6-19(28-18)33(2,31)32;1-8-6-4-2-3-5-7-6;3*1-3-4-2;/h4-10,12H,3H2,1-2H3,(H2,25,26,27);2-4H,1H3;3*1,3-4H2,2H3;
InChIKeyWUYONNJPIUCRFQ-UHFFFAOYSA-N
MW877.74 g/mol
LogP9.10
Rot. Bonds16

About 4-amino-6-[ethyl-[6-fluoro-3-(6-methylsulfonyl-2-pyridinyl)quinolin-2-yl]amino]pyrimidine-5-carbonitrile;tributyl-(6-methylsulfanyl-2-pyridinyl)stannane

4-amino-6-[ethyl-[6-fluoro-3-(6-methylsulfonyl-2-pyridinyl)quinolin-2-yl]amino]pyrimidine-5-carbonitrile;tributyl-(6-methylsulfanyl-2-pyridinyl)stannane (PubChem CID 67512239) has the molecular formula C40H51FN8O2S2Sn and a molecular weight of 877.74 g/mol. Its IUPAC name is 4-amino-6-[ethyl-[6-fluoro-3-(6-methylsulfonyl-2-pyridinyl)quinolin-2-yl]amino]pyrimidine-5-carbonitrile;tributyl-(6-methylsulfanyl-2-pyridinyl)stannane.

Molecular Properties

Compound Name4-amino-6-[ethyl-[6-fluoro-3-(6-methylsulfonyl-2-pyridinyl)quinolin-2-yl]amino]pyrimidine-5-carbonitrile;tributyl-(6-methylsulfanyl-2-pyridinyl)stannane
PubChem CID67512239
Molecular FormulaC40H51FN8O2S2Sn
Molecular Weight877.74 g/mol
Exact Mass878.26
IUPAC Name4-amino-6-[ethyl-[6-fluoro-3-(6-methylsulfonyl-2-pyridinyl)quinolin-2-yl]amino]pyrimidine-5-carbonitrile;tributyl-(6-methylsulfanyl-2-pyridinyl)stannane
SMILESCCCC[Sn](CCCC)(CCCC)c1cccc(SC)n1.CCN(c1nc2ccc(F)cc2cc1-c1cccc(S(C)(=O)=O)n1)c1ncnc(N)c1C#N
InChIInChI=1S/C22H18FN7O2S.C6H6NS.3C4H9.Sn/c1-3-30(21-16(11-24)20(25)26-12-27-21)22-15(10-13-9-14(23)7-8-17(13)29-22)18-5-4-6-19(28-18)33(2,31)32;1-8-6-4-2-3-5-7-6;3*1-3-4-2;/h4-10,12H,3H2,1-2H3,(H2,25,26,27);2-4H,1H3;3*1,3-4H2,2H3;
InChIKeyWUYONNJPIUCRFQ-UHFFFAOYSA-N
XLogP9.10
TPSA151.64 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.74
LogP ≤ 59.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[ethyl-[6-fluoro-3-(6-methylsulfonyl-2-pyridinyl)quinolin-2-yl]amino]pyrimidine-5-carbonitrile;tributyl-(6-methylsulfanyl-2-pyridinyl)stannane?
The IUPAC name of 4-amino-6-[ethyl-[6-fluoro-3-(6-methylsulfonyl-2-pyridinyl)quinolin-2-yl]amino]pyrimidine-5-carbonitrile;tributyl-(6-methylsulfanyl-2-pyridinyl)stannane (CID 67512239) is 4-amino-6-[ethyl-[6-fluoro-3-(6-methylsulfonyl-2-pyridinyl)quinolin-2-yl]amino]pyrimidine-5-carbonitrile;tributyl-(6-methylsulfanyl-2-pyridinyl)stannane.
What is the SMILES notation for 4-amino-6-[ethyl-[6-fluoro-3-(6-methylsulfonyl-2-pyridinyl)quinolin-2-yl]amino]pyrimidine-5-carbonitrile;tributyl-(6-methylsulfanyl-2-pyridinyl)stannane?
The canonical SMILES for 4-amino-6-[ethyl-[6-fluoro-3-(6-methylsulfonyl-2-pyridinyl)quinolin-2-yl]amino]pyrimidine-5-carbonitrile;tributyl-(6-methylsulfanyl-2-pyridinyl)stannane is CCCC[Sn](CCCC)(CCCC)c1cccc(SC)n1.CCN(c1nc2ccc(F)cc2cc1-c1cccc(S(C)(=O)=O)n1)c1ncnc(N)c1C#N.
What is the InChIKey of 4-amino-6-[ethyl-[6-fluoro-3-(6-methylsulfonyl-2-pyridinyl)quinolin-2-yl]amino]pyrimidine-5-carbonitrile;tributyl-(6-methylsulfanyl-2-pyridinyl)stannane?
The InChIKey is WUYONNJPIUCRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN7O2S.C6H6NS.3C4H9.Sn/c1-3-30(21-16(11-24)20(25)26-12-27-21)22-15(10-13-9-14(23)7-8-17(13)29-22)18-5-4-6-19(28-18)33(2,31)32;1-8-6-4-2-3-5-7-6;3*1-3-4-2;/h4-10,12H,3H2,1-2H3,(H2,25,26,27);2-4H,1H3;3*1,3-4H2,2H3;.
What are the key properties of 4-amino-6-[ethyl-[6-fluoro-3-(6-methylsulfonyl-2-pyridinyl)quinolin-2-yl]amino]pyrimidine-5-carbonitrile;tributyl-(6-methylsulfanyl-2-pyridinyl)stannane?
4-amino-6-[ethyl-[6-fluoro-3-(6-methylsulfonyl-2-pyridinyl)quinolin-2-yl]amino]pyrimidine-5-carbonitrile;tributyl-(6-methylsulfanyl-2-pyridinyl)stannane has a molecular weight of 877.74 g/mol, XLogP of 9.10, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[ethyl-[6-fluoro-3-(6-methylsulfonyl-2-pyridinyl)quinolin-2-yl]amino]pyrimidine-5-carbonitrile;tributyl-(6-methylsulfanyl-2-pyridinyl)stannane is sourced from PubChem (CID 67512239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).