N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-(1-fluoropropan-2-yloxy)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

C22H27F2N5O2S — CID 91808107

IUPACN-[3-(dimethylamino)propyl]-4-[4-fluoro-2-(1-fluoropropan-2-yloxy)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(F)cc3OC(C)CF)c12
InChIInChI=1S/C22H27F2N5O2S/c1-13(11-23)31-17-10-15(24)6-7-16(17)28-20-18-14(2)19(32-22(18)27-12-26-20)21(30)25-8-5-9-29(3)4/h6-7,10,12-13H,5,8-9,11H2,1-4H3,(H,25,30)(H,26,27,28)
InChIKeyWTCFYBGLEUOJNE-UHFFFAOYSA-N
MW463.55 g/mol
LogP4.30
Rot. Bonds10

About N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-(1-fluoropropan-2-yloxy)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-(1-fluoropropan-2-yloxy)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 91808107) has the molecular formula C22H27F2N5O2S and a molecular weight of 463.55 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-(1-fluoropropan-2-yloxy)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-4-[4-fluoro-2-(1-fluoropropan-2-yloxy)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID91808107
Molecular FormulaC22H27F2N5O2S
Molecular Weight463.55 g/mol
Exact Mass463.19
IUPAC NameN-[3-(dimethylamino)propyl]-4-[4-fluoro-2-(1-fluoropropan-2-yloxy)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(F)cc3OC(C)CF)c12
InChIInChI=1S/C22H27F2N5O2S/c1-13(11-23)31-17-10-15(24)6-7-16(17)28-20-18-14(2)19(32-22(18)27-12-26-20)21(30)25-8-5-9-29(3)4/h6-7,10,12-13H,5,8-9,11H2,1-4H3,(H,25,30)(H,26,27,28)
InChIKeyWTCFYBGLEUOJNE-UHFFFAOYSA-N
XLogP4.30
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 54.30
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-(1-fluoropropan-2-yloxy)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-(1-fluoropropan-2-yloxy)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (CID 91808107) is N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-(1-fluoropropan-2-yloxy)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-(1-fluoropropan-2-yloxy)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-(1-fluoropropan-2-yloxy)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(F)cc3OC(C)CF)c12.
What is the InChIKey of N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-(1-fluoropropan-2-yloxy)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is WTCFYBGLEUOJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N5O2S/c1-13(11-23)31-17-10-15(24)6-7-16(17)28-20-18-14(2)19(32-22(18)27-12-26-20)21(30)25-8-5-9-29(3)4/h6-7,10,12-13H,5,8-9,11H2,1-4H3,(H,25,30)(H,26,27,28).
What are the key properties of N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-(1-fluoropropan-2-yloxy)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-(1-fluoropropan-2-yloxy)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 463.55 g/mol, XLogP of 4.30, 10 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-(1-fluoropropan-2-yloxy)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 91808107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).