N-[3-(dimethylamino)propyl]-4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

C22H28FN5O2S — CID 44634490

IUPACN-[3-(dimethylamino)propyl]-4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12
InChIInChI=1S/C22H28FN5O2S/c1-13(2)30-17-11-15(23)7-8-16(17)27-20-18-14(3)19(31-22(18)26-12-25-20)21(29)24-9-6-10-28(4)5/h7-8,11-13H,6,9-10H2,1-5H3,(H,24,29)(H,25,26,27)
InChIKeyRTSIVZFZSQNFQG-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.35
Rot. Bonds9

About N-[3-(dimethylamino)propyl]-4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

N-[3-(dimethylamino)propyl]-4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 44634490) has the molecular formula C22H28FN5O2S and a molecular weight of 445.56 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID44634490
Molecular FormulaC22H28FN5O2S
Molecular Weight445.56 g/mol
Exact Mass445.19
IUPAC NameN-[3-(dimethylamino)propyl]-4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12
InChIInChI=1S/C22H28FN5O2S/c1-13(2)30-17-11-15(23)7-8-16(17)27-20-18-14(3)19(31-22(18)26-12-25-20)21(29)24-9-6-10-28(4)5/h7-8,11-13H,6,9-10H2,1-5H3,(H,24,29)(H,25,26,27)
InChIKeyRTSIVZFZSQNFQG-UHFFFAOYSA-N
XLogP4.35
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (CID 44634490) is N-[3-(dimethylamino)propyl]-4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12.
What is the InChIKey of N-[3-(dimethylamino)propyl]-4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is RTSIVZFZSQNFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O2S/c1-13(2)30-17-11-15(23)7-8-16(17)27-20-18-14(3)19(31-22(18)26-12-25-20)21(29)24-9-6-10-28(4)5/h7-8,11-13H,6,9-10H2,1-5H3,(H,24,29)(H,25,26,27).
What are the key properties of N-[3-(dimethylamino)propyl]-4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
N-[3-(dimethylamino)propyl]-4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 445.56 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 44634490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).