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

C18H16F3N5O2S — CID 59647059

IUPAC5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1cc(-c2nc(NC3CC3)nc3sc(C(N)=O)c(N)c23)ccc1C(F)(F)F
InChIInChI=1S/C18H16F3N5O2S/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/h2,5-6,8H,3-4,22H2,1H3,(H2,23,27)(H,24,25,26)
InChIKeyWMBKBTWYRHHILB-UHFFFAOYSA-N
MW423.42 g/mol
LogP3.64
Rot. Bonds5

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

5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 59647059) has the molecular formula C18H16F3N5O2S and a molecular weight of 423.42 g/mol. Its IUPAC name is 5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID59647059
Molecular FormulaC18H16F3N5O2S
Molecular Weight423.42 g/mol
Exact Mass423.10
IUPAC Name5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1cc(-c2nc(NC3CC3)nc3sc(C(N)=O)c(N)c23)ccc1C(F)(F)F
InChIInChI=1S/C18H16F3N5O2S/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/h2,5-6,8H,3-4,22H2,1H3,(H2,23,27)(H,24,25,26)
InChIKeyWMBKBTWYRHHILB-UHFFFAOYSA-N
XLogP3.64
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 53.64
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?
The IUPAC name of 5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 59647059) is 5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide is 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?
The InChIKey is WMBKBTWYRHHILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O2S/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/h2,5-6,8H,3-4,22H2,1H3,(H2,23,27)(H,24,25,26).
What are the key properties of 5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 423.42 g/mol, XLogP of 3.64, 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 is sourced from PubChem (CID 59647059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).