[7-(2-methoxy-6-methyl-3-pyridinyl)-2-[5-methyl-4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidin-6-yl]methanol

C29H36N6O3S — CID 86698058

IUPAC[7-(2-methoxy-6-methyl-3-pyridinyl)-2-[5-methyl-4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidin-6-yl]methanol
SMILESCOc1nc(C)ccc1-c1c(CO)sc2cnc(Nc3cc(C)c(N4CCN(C)CC4)cc3OC(C)C)nc12
InChIInChI=1S/C29H36N6O3S/c1-17(2)38-23-14-22(35-11-9-34(5)10-12-35)18(3)13-21(23)32-29-30-15-24-27(33-29)26(25(16-36)39-24)20-8-7-19(4)31-28(20)37-6/h7-8,13-15,17,36H,9-12,16H2,1-6H3,(H,30,32,33)
InChIKeyMRZXYVMZIHOPFG-UHFFFAOYSA-N
MW548.71 g/mol
LogP5.15
Rot. Bonds8

About [7-(2-methoxy-6-methyl-3-pyridinyl)-2-[5-methyl-4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidin-6-yl]methanol

[7-(2-methoxy-6-methyl-3-pyridinyl)-2-[5-methyl-4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidin-6-yl]methanol (PubChem CID 86698058) has the molecular formula C29H36N6O3S and a molecular weight of 548.71 g/mol. Its IUPAC name is [7-(2-methoxy-6-methyl-3-pyridinyl)-2-[5-methyl-4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidin-6-yl]methanol.

Molecular Properties

Compound Name[7-(2-methoxy-6-methyl-3-pyridinyl)-2-[5-methyl-4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidin-6-yl]methanol
PubChem CID86698058
Molecular FormulaC29H36N6O3S
Molecular Weight548.71 g/mol
Exact Mass548.26
IUPAC Name[7-(2-methoxy-6-methyl-3-pyridinyl)-2-[5-methyl-4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidin-6-yl]methanol
SMILESCOc1nc(C)ccc1-c1c(CO)sc2cnc(Nc3cc(C)c(N4CCN(C)CC4)cc3OC(C)C)nc12
InChIInChI=1S/C29H36N6O3S/c1-17(2)38-23-14-22(35-11-9-34(5)10-12-35)18(3)13-21(23)32-29-30-15-24-27(33-29)26(25(16-36)39-24)20-8-7-19(4)31-28(20)37-6/h7-8,13-15,17,36H,9-12,16H2,1-6H3,(H,30,32,33)
InChIKeyMRZXYVMZIHOPFG-UHFFFAOYSA-N
XLogP5.15
TPSA95.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.71
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [7-(2-methoxy-6-methyl-3-pyridinyl)-2-[5-methyl-4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidin-6-yl]methanol with MolForge

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Related Compounds

N-[7-(4-hydroxycyclohexyl)oxyquinolin-6-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 58056160
N-(7-piperidin-4-yloxyquinolin-6-yl)thieno[3,2-d]pyrimidine-7-carboxamide
CID 58056195
N-[7-(4-hydroxy-2-methylbutan-2-yl)oxyquinolin-6-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 58056304
N-[7-(3-hydroxypropoxy)quinolin-6-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 58056319
N-[7-(4-hydroxypentan-2-yloxy)quinolin-6-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 58056353
N-[7-(3-hydroxybutoxy)quinolin-6-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 58056357
7-(2-Methoxy-3-pyridinyl)-2-[5-methyl-4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide
CID 71747029
ALK kinase inhibitor-1
CID 86698062
7-(2-Methoxy-3-pyridinyl)-2-[5-methyl-4-(2-methylimidazol-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide
CID 89823733
2-[2-[2-Methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-6-yl]propan-2-ol
CID 89823783
2-[4-[3-(Dimethylamino)pyrrolidin-1-yl]-5-methyl-2-propan-2-yloxyanilino]-7-(2-methoxyphenyl)thieno[3,2-d]pyrimidine-6-carboxamide
CID 89824021
US11279703, Table 6.364
CID 147198696

Frequently Asked Questions

What is the IUPAC name of [7-(2-methoxy-6-methyl-3-pyridinyl)-2-[5-methyl-4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidin-6-yl]methanol?
The IUPAC name of [7-(2-methoxy-6-methyl-3-pyridinyl)-2-[5-methyl-4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidin-6-yl]methanol (CID 86698058) is [7-(2-methoxy-6-methyl-3-pyridinyl)-2-[5-methyl-4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidin-6-yl]methanol.
What is the SMILES notation for [7-(2-methoxy-6-methyl-3-pyridinyl)-2-[5-methyl-4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidin-6-yl]methanol?
The canonical SMILES for [7-(2-methoxy-6-methyl-3-pyridinyl)-2-[5-methyl-4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidin-6-yl]methanol is COc1nc(C)ccc1-c1c(CO)sc2cnc(Nc3cc(C)c(N4CCN(C)CC4)cc3OC(C)C)nc12.
What is the InChIKey of [7-(2-methoxy-6-methyl-3-pyridinyl)-2-[5-methyl-4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidin-6-yl]methanol?
The InChIKey is MRZXYVMZIHOPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O3S/c1-17(2)38-23-14-22(35-11-9-34(5)10-12-35)18(3)13-21(23)32-29-30-15-24-27(33-29)26(25(16-36)39-24)20-8-7-19(4)31-28(20)37-6/h7-8,13-15,17,36H,9-12,16H2,1-6H3,(H,30,32,33).
What are the key properties of [7-(2-methoxy-6-methyl-3-pyridinyl)-2-[5-methyl-4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidin-6-yl]methanol?
[7-(2-methoxy-6-methyl-3-pyridinyl)-2-[5-methyl-4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidin-6-yl]methanol has a molecular weight of 548.71 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-methoxy-6-methyl-3-pyridinyl)-2-[5-methyl-4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidin-6-yl]methanol is sourced from PubChem (CID 86698058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).