(Z)-4-(methylamino)-4-(3-methylphenyl)but-3-en-2-one;4-(2-methyl-6-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)morpholine

C28H31N5O2S — CID 155732917

IUPAC(Z)-4-(methylamino)-4-(3-methylphenyl)but-3-en-2-one;4-(2-methyl-6-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)morpholine
SMILESCN/C(=C\C(C)=O)c1cccc(C)c1.Cc1nc(N2CCOCC2)c2sc(-c3ccncc3)cc2n1
InChIInChI=1S/C16H16N4OS.C12H15NO/c1-11-18-13-10-14(12-2-4-17-5-3-12)22-15(13)16(19-11)20-6-8-21-9-7-20;1-9-5-4-6-11(7-9)12(13-3)8-10(2)14/h2-5,10H,6-9H2,1H3;4-8,13H,1-3H3/b;12-8-
InChIKeySYMMFQRLZLIBLU-XGFRQXOSSA-N
MW501.66 g/mol
LogP5.04
Rot. Bonds5

About (Z)-4-(methylamino)-4-(3-methylphenyl)but-3-en-2-one;4-(2-methyl-6-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)morpholine

(Z)-4-(methylamino)-4-(3-methylphenyl)but-3-en-2-one;4-(2-methyl-6-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)morpholine (PubChem CID 155732917) has the molecular formula C28H31N5O2S and a molecular weight of 501.66 g/mol. Its IUPAC name is (Z)-4-(methylamino)-4-(3-methylphenyl)but-3-en-2-one;4-(2-methyl-6-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)morpholine.

Molecular Properties

Compound Name(Z)-4-(methylamino)-4-(3-methylphenyl)but-3-en-2-one;4-(2-methyl-6-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)morpholine
PubChem CID155732917
Molecular FormulaC28H31N5O2S
Molecular Weight501.66 g/mol
Exact Mass501.22
IUPAC Name(Z)-4-(methylamino)-4-(3-methylphenyl)but-3-en-2-one;4-(2-methyl-6-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)morpholine
SMILESCN/C(=C\C(C)=O)c1cccc(C)c1.Cc1nc(N2CCOCC2)c2sc(-c3ccncc3)cc2n1
InChIInChI=1S/C16H16N4OS.C12H15NO/c1-11-18-13-10-14(12-2-4-17-5-3-12)22-15(13)16(19-11)20-6-8-21-9-7-20;1-9-5-4-6-11(7-9)12(13-3)8-10(2)14/h2-5,10H,6-9H2,1H3;4-8,13H,1-3H3/b;12-8-
InChIKeySYMMFQRLZLIBLU-XGFRQXOSSA-N
XLogP5.04
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.66
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-chloro-6-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)morpholine
CID 138682176
3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]benzoic acid
CID 25109374
3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-N-ethylbenzamide
CID 130241905
N-[3-(4-morpholin-4-yl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-6-yl)phenyl]acetamide
CID 59829571
2-(3-methylphenyl)-4-morpholin-4-yl-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
CID 42670736
2-(4-morpholin-4-yl-6-pyridin-4-ylthieno[3,2-d]pyrimidin-2-yl)-5-(3-propan-2-yloxyphenyl)-1H-pyrazol-3-one
CID 155343090
4-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)aniline
CID 59829352
4-[2-(1H-indazol-4-yl)-6-(3-methoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 59593066
4-[2-[3-(3-methylphenyl)pyrazol-1-yl]-6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 169032486
3-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]aniline
CID 59592979
N-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-methylprop-2-enamide
CID 58441410
(E)-1-[7-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]hept-5-ene-1,4-dione
CID 58441306

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(methylamino)-4-(3-methylphenyl)but-3-en-2-one;4-(2-methyl-6-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)morpholine?
The IUPAC name of (Z)-4-(methylamino)-4-(3-methylphenyl)but-3-en-2-one;4-(2-methyl-6-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)morpholine (CID 155732917) is (Z)-4-(methylamino)-4-(3-methylphenyl)but-3-en-2-one;4-(2-methyl-6-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)morpholine.
What is the SMILES notation for (Z)-4-(methylamino)-4-(3-methylphenyl)but-3-en-2-one;4-(2-methyl-6-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)morpholine?
The canonical SMILES for (Z)-4-(methylamino)-4-(3-methylphenyl)but-3-en-2-one;4-(2-methyl-6-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)morpholine is CN/C(=C\C(C)=O)c1cccc(C)c1.Cc1nc(N2CCOCC2)c2sc(-c3ccncc3)cc2n1.
What is the InChIKey of (Z)-4-(methylamino)-4-(3-methylphenyl)but-3-en-2-one;4-(2-methyl-6-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)morpholine?
The InChIKey is SYMMFQRLZLIBLU-XGFRQXOSSA-N. The full InChI is InChI=1S/C16H16N4OS.C12H15NO/c1-11-18-13-10-14(12-2-4-17-5-3-12)22-15(13)16(19-11)20-6-8-21-9-7-20;1-9-5-4-6-11(7-9)12(13-3)8-10(2)14/h2-5,10H,6-9H2,1H3;4-8,13H,1-3H3/b;12-8-.
What are the key properties of (Z)-4-(methylamino)-4-(3-methylphenyl)but-3-en-2-one;4-(2-methyl-6-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)morpholine?
(Z)-4-(methylamino)-4-(3-methylphenyl)but-3-en-2-one;4-(2-methyl-6-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)morpholine has a molecular weight of 501.66 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(methylamino)-4-(3-methylphenyl)but-3-en-2-one;4-(2-methyl-6-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)morpholine is sourced from PubChem (CID 155732917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).