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

C18H14F3N5O2S — CID 147734503

IUPAC2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]-5-(methylideneamino)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESC=Nc1c(C(N)=O)sc2nc(NC3CC3)nc(-c3ccc(C(F)(F)F)c(O)c3)c12
InChIInChI=1S/C18H14F3N5O2S/c1-23-13-11-12(7-2-5-9(10(27)6-7)18(19,20)21)25-17(24-8-3-4-8)26-16(11)29-14(13)15(22)28/h2,5-6,8,27H,1,3-4H2,(H2,22,28)(H,24,25,26)
InChIKeyGZBYYGMZCHXRDK-UHFFFAOYSA-N
MW421.40 g/mol
LogP4.09
Rot. Bonds5

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

2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]-5-(methylideneamino)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 147734503) has the molecular formula C18H14F3N5O2S and a molecular weight of 421.40 g/mol. Its IUPAC name is 2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]-5-(methylideneamino)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]-5-(methylideneamino)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID147734503
Molecular FormulaC18H14F3N5O2S
Molecular Weight421.40 g/mol
Exact Mass421.08
IUPAC Name2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]-5-(methylideneamino)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESC=Nc1c(C(N)=O)sc2nc(NC3CC3)nc(-c3ccc(C(F)(F)F)c(O)c3)c12
InChIInChI=1S/C18H14F3N5O2S/c1-23-13-11-12(7-2-5-9(10(27)6-7)18(19,20)21)25-17(24-8-3-4-8)26-16(11)29-14(13)15(22)28/h2,5-6,8,27H,1,3-4H2,(H2,22,28)(H,24,25,26)
InChIKeyGZBYYGMZCHXRDK-UHFFFAOYSA-N
XLogP4.09
TPSA113.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-Amino-4-(3-chloro-5-hydroxyphenyl)-2-cyclopropylamino-thieno[2,3-d]pyrimidine-6-carboxamide
CID 56834882
5-Amino-2-(cyclopropylamino)-4-(2-fluoro-3-hydroxyphenyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 57390813
5-Amino-2-(cyclopropylamino)-4-(3-hydroxyphenyl)thiopheno[2,3-d]pyrimidine-6-carboxamide
CID 57392635
5-Amino-2-(cyclopropylamino)-4-(3-methoxyphenyl)thiopheno[2,3-d]pyrimidine-6-carboxamide
CID 57397920
5-Amino-4-(2-fluoro-3-hydroxyphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
CID 57399528
5-Amino-4-(4-chloro-3-hydroxyphenyl)-2-(cyclopropylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 57399562
5-Amino-4-(3-hydroxy-4-methylphenyl)-2-cyclopropylamino-thieno[2,3-d]pyrimidine-6-carboxamide
CID 57399563
5-Amino-2-(cyclopropylamino)-4-(4-hydroxyphenyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 136042252
N-tert-butyl-5-amino-4-(3-hydroxyphenyl)-2-(methylthio)thieno[2,3-d]pyrimidine-6-carboxamide
CID 11531195
5-Amino-2-(cyclopropylamino)-4-[3-(hydroxymethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 57392636
5-amino-N-ethyl-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide
CID 11516312
5-amino-N-(2-hydroxyethyl)-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide
CID 11538360

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]-5-(methylideneamino)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]-5-(methylideneamino)thieno[2,3-d]pyrimidine-6-carboxamide (CID 147734503) is 2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]-5-(methylideneamino)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]-5-(methylideneamino)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]-5-(methylideneamino)thieno[2,3-d]pyrimidine-6-carboxamide is C=Nc1c(C(N)=O)sc2nc(NC3CC3)nc(-c3ccc(C(F)(F)F)c(O)c3)c12.
What is the InChIKey of 2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]-5-(methylideneamino)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is GZBYYGMZCHXRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O2S/c1-23-13-11-12(7-2-5-9(10(27)6-7)18(19,20)21)25-17(24-8-3-4-8)26-16(11)29-14(13)15(22)28/h2,5-6,8,27H,1,3-4H2,(H2,22,28)(H,24,25,26).
What are the key properties of 2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]-5-(methylideneamino)thieno[2,3-d]pyrimidine-6-carboxamide?
2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]-5-(methylideneamino)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 421.40 g/mol, XLogP of 4.09, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]-5-(methylideneamino)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 147734503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).