N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

C22H28FN5O2S — CID 138580922

IUPACN-[3-(dimethylamino)-2,2-dimethylpropyl]-4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1cc(F)ccc1Nc1ncnc2sc(C(=O)NCC(C)(C)CN(C)C)c(C)c12
InChIInChI=1S/C22H28FN5O2S/c1-13-17-19(27-15-8-7-14(23)9-16(15)30-6)25-12-26-21(17)31-18(13)20(29)24-10-22(2,3)11-28(4)5/h7-9,12H,10-11H2,1-6H3,(H,24,29)(H,25,26,27)
InChIKeyZHRYZFPZNYOSRC-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.21
Rot. Bonds8

About N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 138580922) has the molecular formula C22H28FN5O2S and a molecular weight of 445.56 g/mol. Its IUPAC name is N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)-2,2-dimethylpropyl]-4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID138580922
Molecular FormulaC22H28FN5O2S
Molecular Weight445.56 g/mol
Exact Mass445.19
IUPAC NameN-[3-(dimethylamino)-2,2-dimethylpropyl]-4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1cc(F)ccc1Nc1ncnc2sc(C(=O)NCC(C)(C)CN(C)C)c(C)c12
InChIInChI=1S/C22H28FN5O2S/c1-13-17-19(27-15-8-7-14(23)9-16(15)30-6)25-12-26-21(17)31-18(13)20(29)24-10-22(2,3)11-28(4)5/h7-9,12H,10-11H2,1-6H3,(H,24,29)(H,25,26,27)
InChIKeyZHRYZFPZNYOSRC-UHFFFAOYSA-N
XLogP4.21
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (CID 138580922) is N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is COc1cc(F)ccc1Nc1ncnc2sc(C(=O)NCC(C)(C)CN(C)C)c(C)c12.
What is the InChIKey of N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is ZHRYZFPZNYOSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O2S/c1-13-17-19(27-15-8-7-14(23)9-16(15)30-6)25-12-26-21(17)31-18(13)20(29)24-10-22(2,3)11-28(4)5/h7-9,12H,10-11H2,1-6H3,(H,24,29)(H,25,26,27).
What are the key properties of N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 445.56 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 138580922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).