7-[2-(4-methoxyanilino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine

C24H19N5OS — CID 44528971

IUPAC7-[2-(4-methoxyanilino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine
SMILESCOc1ccc(Nc2nccc(-c3ccc4c(-c5ccsc5)cnc(N)c4c3)n2)cc1
InChIInChI=1S/C24H19N5OS/c1-30-18-5-3-17(4-6-18)28-24-26-10-8-22(29-24)15-2-7-19-20(12-15)23(25)27-13-21(19)16-9-11-31-14-16/h2-14H,1H3,(H2,25,27)(H,26,28,29)
InChIKeyLYDMYNSSLPNYCT-UHFFFAOYSA-N
MW425.52 g/mol
LogP5.75
Rot. Bonds5

About 7-[2-(4-methoxyanilino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine

7-[2-(4-methoxyanilino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine (PubChem CID 44528971) has the molecular formula C24H19N5OS and a molecular weight of 425.52 g/mol. Its IUPAC name is 7-[2-(4-methoxyanilino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine.

Molecular Properties

Compound Name7-[2-(4-methoxyanilino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine
PubChem CID44528971
Molecular FormulaC24H19N5OS
Molecular Weight425.52 g/mol
Exact Mass425.13
IUPAC Name7-[2-(4-methoxyanilino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine
SMILESCOc1ccc(Nc2nccc(-c3ccc4c(-c5ccsc5)cnc(N)c4c3)n2)cc1
InChIInChI=1S/C24H19N5OS/c1-30-18-5-3-17(4-6-18)28-24-26-10-8-22(29-24)15-2-7-19-20(12-15)23(25)27-13-21(19)16-9-11-31-14-16/h2-14H,1H3,(H2,25,27)(H,26,28,29)
InChIKeyLYDMYNSSLPNYCT-UHFFFAOYSA-N
XLogP5.75
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.52
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-[2-(4-methoxyanilino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine with MolForge

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Related Compounds

N-(4-((3-(2-Amino-4-pyrimidinyl)-2-pyridinyl)oxy)phenyl)-4-(4-methyl-2-thienyl)-1-phthalazinamine
CID 24856041
N-(6-methoxy-4-methylquinolin-2-yl)-N'-(thiophen-3-ylmethyl)propane-1,3-diamine
CID 9927967
N4-[3-(dimethylamino)propyl]-6-(6-methoxy-3-pyridyl)-N2-methyl-thieno[3,2-d]pyrimidine-2,4-diamine
CID 76325260
N-(4-methoxyphenyl)-2-(thiophen-2-yl)quinazolin-4-amine
CID 2473040
6-isoquinolin-5-yl-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
CID 11668164
6-(4-methoxyphenyl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine
CID 44968200
6-[2-(dimethylamino)ethoxy]-N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methylpyrido[3,4-d]pyrimidin-4-amine
CID 146197294
N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-propoxypyrido[3,4-d]pyrimidin-4-amine
CID 146197468
N-(4-methoxyphenyl)-6-phenylthieno[2,3-d]pyrimidin-4-amine
CID 705975
2-(3-methoxyphenyl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine
CID 3235187
6-(3-methoxyphenyl)-N-(thiophen-2-ylmethyl)-4-quinazolinamine
CID 3235398
6-(3-methoxyphenyl)-N-[(4-methyl-2-thiophenyl)methyl]-4-quinazolinamine
CID 44142065

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-methoxyanilino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine?
The IUPAC name of 7-[2-(4-methoxyanilino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine (CID 44528971) is 7-[2-(4-methoxyanilino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine.
What is the SMILES notation for 7-[2-(4-methoxyanilino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine?
The canonical SMILES for 7-[2-(4-methoxyanilino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine is COc1ccc(Nc2nccc(-c3ccc4c(-c5ccsc5)cnc(N)c4c3)n2)cc1.
What is the InChIKey of 7-[2-(4-methoxyanilino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine?
The InChIKey is LYDMYNSSLPNYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5OS/c1-30-18-5-3-17(4-6-18)28-24-26-10-8-22(29-24)15-2-7-19-20(12-15)23(25)27-13-21(19)16-9-11-31-14-16/h2-14H,1H3,(H2,25,27)(H,26,28,29).
What are the key properties of 7-[2-(4-methoxyanilino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine?
7-[2-(4-methoxyanilino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine has a molecular weight of 425.52 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-methoxyanilino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine is sourced from PubChem (CID 44528971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).