N-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[4-(dimethylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide

C23H21Cl2N5O2S — CID 89252842

IUPACN-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[4-(dimethylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCOc1cc(C)c(Cl)c(NC(=O)c2csc3c(Nc4ccc(N(C)C)cc4)ncnc23)c1Cl
InChIInChI=1S/C23H21Cl2N5O2S/c1-12-9-16(32-4)18(25)20(17(12)24)29-23(31)15-10-33-21-19(15)26-11-27-22(21)28-13-5-7-14(8-6-13)30(2)3/h5-11H,1-4H3,(H,29,31)(H,26,27,28)
InChIKeyAMAHJFFRKKEGRF-UHFFFAOYSA-N
MW502.43 g/mol
LogP6.38
Rot. Bonds6

About N-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[4-(dimethylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide

N-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[4-(dimethylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 89252842) has the molecular formula C23H21Cl2N5O2S and a molecular weight of 502.43 g/mol. Its IUPAC name is N-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[4-(dimethylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[4-(dimethylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID89252842
Molecular FormulaC23H21Cl2N5O2S
Molecular Weight502.43 g/mol
Exact Mass501.08
IUPAC NameN-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[4-(dimethylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCOc1cc(C)c(Cl)c(NC(=O)c2csc3c(Nc4ccc(N(C)C)cc4)ncnc23)c1Cl
InChIInChI=1S/C23H21Cl2N5O2S/c1-12-9-16(32-4)18(25)20(17(12)24)29-23(31)15-10-33-21-19(15)26-11-27-22(21)28-13-5-7-14(8-6-13)30(2)3/h5-11H,1-4H3,(H,29,31)(H,26,27,28)
InChIKeyAMAHJFFRKKEGRF-UHFFFAOYSA-N
XLogP6.38
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.43
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[4-(dimethylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of N-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[4-(dimethylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide (CID 89252842) is N-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[4-(dimethylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[4-(dimethylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[4-(dimethylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide is COc1cc(C)c(Cl)c(NC(=O)c2csc3c(Nc4ccc(N(C)C)cc4)ncnc23)c1Cl.
What is the InChIKey of N-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[4-(dimethylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is AMAHJFFRKKEGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N5O2S/c1-12-9-16(32-4)18(25)20(17(12)24)29-23(31)15-10-33-21-19(15)26-11-27-22(21)28-13-5-7-14(8-6-13)30(2)3/h5-11H,1-4H3,(H,29,31)(H,26,27,28).
What are the key properties of N-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[4-(dimethylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide?
N-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[4-(dimethylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 502.43 g/mol, XLogP of 6.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[4-(dimethylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 89252842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).