5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide;ethane

C20H22F3N5O2S — CID 143513379

IUPAC5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide;ethane
SMILESCC.COc1cc(-c2nc(NC3CC3)nc3sc(C(N)=O)c(N)c23)ccc1C(F)(F)F
InChIInChI=1S/C18H16F3N5O2S.C2H6/c1-28-10-6-7(2-5-9(10)18(19,20)21)13-11-12(22)14(15(23)27)29-16(11)26-17(25-13)24-8-3-4-8;1-2/h2,5-6,8H,3-4,22H2,1H3,(H2,23,27)(H,24,25,26);1-2H3
InChIKeyDVCJAWRLVPGGNT-UHFFFAOYSA-N
MW453.49 g/mol
LogP4.67
Rot. Bonds5

About 5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide;ethane

5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide;ethane (PubChem CID 143513379) has the molecular formula C20H22F3N5O2S and a molecular weight of 453.49 g/mol. Its IUPAC name is 5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide;ethane.

Molecular Properties

Compound Name5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide;ethane
PubChem CID143513379
Molecular FormulaC20H22F3N5O2S
Molecular Weight453.49 g/mol
Exact Mass453.14
IUPAC Name5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide;ethane
SMILESCC.COc1cc(-c2nc(NC3CC3)nc3sc(C(N)=O)c(N)c23)ccc1C(F)(F)F
InChIInChI=1S/C18H16F3N5O2S.C2H6/c1-28-10-6-7(2-5-9(10)18(19,20)21)13-11-12(22)14(15(23)27)29-16(11)26-17(25-13)24-8-3-4-8;1-2/h2,5-6,8H,3-4,22H2,1H3,(H2,23,27)(H,24,25,26);1-2H3
InChIKeyDVCJAWRLVPGGNT-UHFFFAOYSA-N
XLogP4.67
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide;ethane?
The IUPAC name of 5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide;ethane (CID 143513379) is 5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide;ethane.
What is the SMILES notation for 5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide;ethane?
The canonical SMILES for 5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide;ethane is CC.COc1cc(-c2nc(NC3CC3)nc3sc(C(N)=O)c(N)c23)ccc1C(F)(F)F.
What is the InChIKey of 5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide;ethane?
The InChIKey is DVCJAWRLVPGGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O2S.C2H6/c1-28-10-6-7(2-5-9(10)18(19,20)21)13-11-12(22)14(15(23)27)29-16(11)26-17(25-13)24-8-3-4-8;1-2/h2,5-6,8H,3-4,22H2,1H3,(H2,23,27)(H,24,25,26);1-2H3.
What are the key properties of 5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide;ethane?
5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide;ethane has a molecular weight of 453.49 g/mol, XLogP of 4.67, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide;ethane is sourced from PubChem (CID 143513379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).