N-(2-iodo-3,5-dimethoxy-6-methylphenyl)-4-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidine-7-carboxamide

C26H26IN5O4S — CID 89256358

IUPACN-(2-iodo-3,5-dimethoxy-6-methylphenyl)-4-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCOc1cc(OC)c(I)c(NC(=O)c2csc3c(Nc4ccc(N5CCOCC5)cc4)ncnc23)c1C
InChIInChI=1S/C26H26IN5O4S/c1-15-19(34-2)12-20(35-3)21(27)22(15)31-26(33)18-13-37-24-23(18)28-14-29-25(24)30-16-4-6-17(7-5-16)32-8-10-36-11-9-32/h4-7,12-14H,8-11H2,1-3H3,(H,31,33)(H,28,29,30)
InChIKeyLEEHENYKCIHTAB-UHFFFAOYSA-N
MW631.50 g/mol
LogP5.45
Rot. Bonds7

About N-(2-iodo-3,5-dimethoxy-6-methylphenyl)-4-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidine-7-carboxamide

N-(2-iodo-3,5-dimethoxy-6-methylphenyl)-4-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 89256358) has the molecular formula C26H26IN5O4S and a molecular weight of 631.50 g/mol. Its IUPAC name is N-(2-iodo-3,5-dimethoxy-6-methylphenyl)-4-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-(2-iodo-3,5-dimethoxy-6-methylphenyl)-4-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID89256358
Molecular FormulaC26H26IN5O4S
Molecular Weight631.50 g/mol
Exact Mass631.08
IUPAC NameN-(2-iodo-3,5-dimethoxy-6-methylphenyl)-4-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCOc1cc(OC)c(I)c(NC(=O)c2csc3c(Nc4ccc(N5CCOCC5)cc4)ncnc23)c1C
InChIInChI=1S/C26H26IN5O4S/c1-15-19(34-2)12-20(35-3)21(27)22(15)31-26(33)18-13-37-24-23(18)28-14-29-25(24)30-16-4-6-17(7-5-16)32-8-10-36-11-9-32/h4-7,12-14H,8-11H2,1-3H3,(H,31,33)(H,28,29,30)
InChIKeyLEEHENYKCIHTAB-UHFFFAOYSA-N
XLogP5.45
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.50
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-iodo-3,5-dimethoxy-6-methylphenyl)-4-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of N-(2-iodo-3,5-dimethoxy-6-methylphenyl)-4-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidine-7-carboxamide (CID 89256358) is N-(2-iodo-3,5-dimethoxy-6-methylphenyl)-4-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-(2-iodo-3,5-dimethoxy-6-methylphenyl)-4-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-(2-iodo-3,5-dimethoxy-6-methylphenyl)-4-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidine-7-carboxamide is COc1cc(OC)c(I)c(NC(=O)c2csc3c(Nc4ccc(N5CCOCC5)cc4)ncnc23)c1C.
What is the InChIKey of N-(2-iodo-3,5-dimethoxy-6-methylphenyl)-4-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is LEEHENYKCIHTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26IN5O4S/c1-15-19(34-2)12-20(35-3)21(27)22(15)31-26(33)18-13-37-24-23(18)28-14-29-25(24)30-16-4-6-17(7-5-16)32-8-10-36-11-9-32/h4-7,12-14H,8-11H2,1-3H3,(H,31,33)(H,28,29,30).
What are the key properties of N-(2-iodo-3,5-dimethoxy-6-methylphenyl)-4-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidine-7-carboxamide?
N-(2-iodo-3,5-dimethoxy-6-methylphenyl)-4-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 631.50 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-iodo-3,5-dimethoxy-6-methylphenyl)-4-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 89256358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).