2-(2,5-dimethylpyrrol-1-yl)-N-[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-8-methylquinolin-3-yl]propyl]-5-[2-(3-methoxy-2-pyridinyl)ethenyl]-6-methylpyrimidin-4-amine

C36H41N7O3S — CID 123994536

IUPAC2-(2,5-dimethylpyrrol-1-yl)-N-[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-8-methylquinolin-3-yl]propyl]-5-[2-(3-methoxy-2-pyridinyl)ethenyl]-6-methylpyrimidin-4-amine
SMILESCCC(Nc1nc(-n2c(C)ccc2C)nc(C)c1C=Cc1ncccc1OC)c1cc2cccc(C)c2nc1N1CCS(=O)(=O)CC1
InChIInChI=1S/C36H41N7O3S/c1-7-30(29-22-27-11-8-10-23(2)33(27)40-35(29)42-18-20-47(44,45)21-19-42)39-34-28(15-16-31-32(46-6)12-9-17-37-31)26(5)38-36(41-34)43-24(3)13-14-25(43)4/h8-17,22,30H,7,18-21H2,1-6H3,(H,38,39,41)
InChIKeyWLXBFMQQXABZQE-UHFFFAOYSA-N
MW651.84 g/mol
LogP6.42
Rot. Bonds9

About 2-(2,5-dimethylpyrrol-1-yl)-N-[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-8-methylquinolin-3-yl]propyl]-5-[2-(3-methoxy-2-pyridinyl)ethenyl]-6-methylpyrimidin-4-amine

2-(2,5-dimethylpyrrol-1-yl)-N-[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-8-methylquinolin-3-yl]propyl]-5-[2-(3-methoxy-2-pyridinyl)ethenyl]-6-methylpyrimidin-4-amine (PubChem CID 123994536) has the molecular formula C36H41N7O3S and a molecular weight of 651.84 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrol-1-yl)-N-[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-8-methylquinolin-3-yl]propyl]-5-[2-(3-methoxy-2-pyridinyl)ethenyl]-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(2,5-dimethylpyrrol-1-yl)-N-[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-8-methylquinolin-3-yl]propyl]-5-[2-(3-methoxy-2-pyridinyl)ethenyl]-6-methylpyrimidin-4-amine
PubChem CID123994536
Molecular FormulaC36H41N7O3S
Molecular Weight651.84 g/mol
Exact Mass651.30
IUPAC Name2-(2,5-dimethylpyrrol-1-yl)-N-[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-8-methylquinolin-3-yl]propyl]-5-[2-(3-methoxy-2-pyridinyl)ethenyl]-6-methylpyrimidin-4-amine
SMILESCCC(Nc1nc(-n2c(C)ccc2C)nc(C)c1C=Cc1ncccc1OC)c1cc2cccc(C)c2nc1N1CCS(=O)(=O)CC1
InChIInChI=1S/C36H41N7O3S/c1-7-30(29-22-27-11-8-10-23(2)33(27)40-35(29)42-18-20-47(44,45)21-19-42)39-34-28(15-16-31-32(46-6)12-9-17-37-31)26(5)38-36(41-34)43-24(3)13-14-25(43)4/h8-17,22,30H,7,18-21H2,1-6H3,(H,38,39,41)
InChIKeyWLXBFMQQXABZQE-UHFFFAOYSA-N
XLogP6.42
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.84
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-(2,5-dimethylpyrrol-1-yl)-N-[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-8-methylquinolin-3-yl]propyl]-5-[2-(3-methoxy-2-pyridinyl)ethenyl]-6-methylpyrimidin-4-amine with MolForge

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Related Compounds

N-[2-methoxy-5-[4-(3-morpholin-4-ylpropylamino)quinazolin-6-yl]-3-pyridinyl]butane-1-sulfonamide
CID 145969072
N-[2-methoxy-5-[4-(2-morpholin-4-ylethylamino)quinazolin-6-yl]-3-pyridinyl]butane-1-sulfonamide
CID 145969311
US9969749, Example 2-29
CID 130446901
US10072026, Example 6-29
CID 136214720
US11780852, Example 6-24
CID 169422869
N-[2-methoxy-5-[4-(pyridin-4-ylmethylamino)quinazolin-6-yl]-3-pyridinyl]butane-1-sulfonamide
CID 145969334
N-[2-methoxy-5-[4-[(6-methoxy-3-pyridinyl)amino]quinazolin-6-yl]-3-pyridinyl]ethanesulfonamide
CID 145975444
US9969749, Example 1-51
CID 121254785
US9969749, Example 1-69
CID 130446894
N-(5-methoxy-2-pyridinyl)-4-phenylquinazolin-2-amine
CID 90680522
N-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-6-quinolin-3-ylpyrimidin-4-amine
CID 134155322
4-{5-[4-(6,7-Difluoro-3-quinolylamino)-2-pyrimidinylamino]-3-methoxy-2-pyridy}-1lambda6,4-thiazinane-1,1-dione
CID 176210492

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-N-[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-8-methylquinolin-3-yl]propyl]-5-[2-(3-methoxy-2-pyridinyl)ethenyl]-6-methylpyrimidin-4-amine?
The IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-N-[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-8-methylquinolin-3-yl]propyl]-5-[2-(3-methoxy-2-pyridinyl)ethenyl]-6-methylpyrimidin-4-amine (CID 123994536) is 2-(2,5-dimethylpyrrol-1-yl)-N-[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-8-methylquinolin-3-yl]propyl]-5-[2-(3-methoxy-2-pyridinyl)ethenyl]-6-methylpyrimidin-4-amine.
What is the SMILES notation for 2-(2,5-dimethylpyrrol-1-yl)-N-[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-8-methylquinolin-3-yl]propyl]-5-[2-(3-methoxy-2-pyridinyl)ethenyl]-6-methylpyrimidin-4-amine?
The canonical SMILES for 2-(2,5-dimethylpyrrol-1-yl)-N-[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-8-methylquinolin-3-yl]propyl]-5-[2-(3-methoxy-2-pyridinyl)ethenyl]-6-methylpyrimidin-4-amine is CCC(Nc1nc(-n2c(C)ccc2C)nc(C)c1C=Cc1ncccc1OC)c1cc2cccc(C)c2nc1N1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(2,5-dimethylpyrrol-1-yl)-N-[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-8-methylquinolin-3-yl]propyl]-5-[2-(3-methoxy-2-pyridinyl)ethenyl]-6-methylpyrimidin-4-amine?
The InChIKey is WLXBFMQQXABZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N7O3S/c1-7-30(29-22-27-11-8-10-23(2)33(27)40-35(29)42-18-20-47(44,45)21-19-42)39-34-28(15-16-31-32(46-6)12-9-17-37-31)26(5)38-36(41-34)43-24(3)13-14-25(43)4/h8-17,22,30H,7,18-21H2,1-6H3,(H,38,39,41).
What are the key properties of 2-(2,5-dimethylpyrrol-1-yl)-N-[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-8-methylquinolin-3-yl]propyl]-5-[2-(3-methoxy-2-pyridinyl)ethenyl]-6-methylpyrimidin-4-amine?
2-(2,5-dimethylpyrrol-1-yl)-N-[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-8-methylquinolin-3-yl]propyl]-5-[2-(3-methoxy-2-pyridinyl)ethenyl]-6-methylpyrimidin-4-amine has a molecular weight of 651.84 g/mol, XLogP of 6.42, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrrol-1-yl)-N-[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-8-methylquinolin-3-yl]propyl]-5-[2-(3-methoxy-2-pyridinyl)ethenyl]-6-methylpyrimidin-4-amine is sourced from PubChem (CID 123994536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).