4-amino-N-[1-(3-chloro-2-fluoro-4-hydroxyanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide

C23H16ClFN6O2S — CID 138677001

IUPAC4-amino-N-[1-(3-chloro-2-fluoro-4-hydroxyanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCc1ccc2c(Nc3ccc(O)c(Cl)c3F)nccc2c1NC(=O)c1csc2c(N)ncnc12
InChIInChI=1S/C23H16ClFN6O2S/c1-10-2-3-12-11(6-7-27-22(12)30-14-4-5-15(32)16(24)17(14)25)18(10)31-23(33)13-8-34-20-19(13)28-9-29-21(20)26/h2-9,32H,1H3,(H,27,30)(H,31,33)(H2,26,28,29)
InChIKeyRKNQPHTZMKVIJF-UHFFFAOYSA-N
MW494.94 g/mol
LogP5.62
Rot. Bonds4

About 4-amino-N-[1-(3-chloro-2-fluoro-4-hydroxyanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide

4-amino-N-[1-(3-chloro-2-fluoro-4-hydroxyanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 138677001) has the molecular formula C23H16ClFN6O2S and a molecular weight of 494.94 g/mol. Its IUPAC name is 4-amino-N-[1-(3-chloro-2-fluoro-4-hydroxyanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-amino-N-[1-(3-chloro-2-fluoro-4-hydroxyanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID138677001
Molecular FormulaC23H16ClFN6O2S
Molecular Weight494.94 g/mol
Exact Mass494.07
IUPAC Name4-amino-N-[1-(3-chloro-2-fluoro-4-hydroxyanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCc1ccc2c(Nc3ccc(O)c(Cl)c3F)nccc2c1NC(=O)c1csc2c(N)ncnc12
InChIInChI=1S/C23H16ClFN6O2S/c1-10-2-3-12-11(6-7-27-22(12)30-14-4-5-15(32)16(24)17(14)25)18(10)31-23(33)13-8-34-20-19(13)28-9-29-21(20)26/h2-9,32H,1H3,(H,27,30)(H,31,33)(H2,26,28,29)
InChIKeyRKNQPHTZMKVIJF-UHFFFAOYSA-N
XLogP5.62
TPSA126.05 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.94
LogP ≤ 55.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Belvarafenib
CID 89655386
4-amino-N-[1-(4-chloroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 71622578
4-amino-N-[1-(3-chloro-4-fluoroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 71622865
4-amino-N-[1-(3-chloroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 89655060
4-amino-N-[1-(4-methoxyanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 71602593
4-amino-N-[1-[4-(difluoromethoxy)anilino]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 71621440
4-amino-N-(1-((4-fluorophenyl)(hydroxy)methyl)-6-methylisoquinolin-5-yl)thieno[3,2-d]pyrimidine-7-carboxamide
CID 163272169
4-amino-N-(1-((2-fluorophenyl)(hydroxy)methyl)-6-methylisoquinolin-5-yl)thieno[3,2-d]pyrimidine-7-carboxamide
CID 163272259
4-amino-N-[1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 167052650
4-amino-N-[1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 167052656
4-amino-N-(1-((2-chlorophenyl)(hydroxy)methyl)-6-methylisoquinolin-5-yl)thieno[3,2-d]pyrimidine-7-carboxamide
CID 163272104
4-amino-N-(1-((3-chlorophenyl)(hydroxy)methyl)-6-methylisoquinolin-5-yl)thieno[3,2-d]pyrimidine-7-carboxamide
CID 163272177

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-(3-chloro-2-fluoro-4-hydroxyanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-amino-N-[1-(3-chloro-2-fluoro-4-hydroxyanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide (CID 138677001) is 4-amino-N-[1-(3-chloro-2-fluoro-4-hydroxyanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-amino-N-[1-(3-chloro-2-fluoro-4-hydroxyanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-amino-N-[1-(3-chloro-2-fluoro-4-hydroxyanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide is Cc1ccc2c(Nc3ccc(O)c(Cl)c3F)nccc2c1NC(=O)c1csc2c(N)ncnc12.
What is the InChIKey of 4-amino-N-[1-(3-chloro-2-fluoro-4-hydroxyanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is RKNQPHTZMKVIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN6O2S/c1-10-2-3-12-11(6-7-27-22(12)30-14-4-5-15(32)16(24)17(14)25)18(10)31-23(33)13-8-34-20-19(13)28-9-29-21(20)26/h2-9,32H,1H3,(H,27,30)(H,31,33)(H2,26,28,29).
What are the key properties of 4-amino-N-[1-(3-chloro-2-fluoro-4-hydroxyanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
4-amino-N-[1-(3-chloro-2-fluoro-4-hydroxyanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 494.94 g/mol, XLogP of 5.62, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-(3-chloro-2-fluoro-4-hydroxyanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 138677001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).