7-[(E)-2-(4-aminonaphthalen-1-yl)ethenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine

C30H30N6S — CID 67328636

IUPAC7-[(E)-2-(4-aminonaphthalen-1-yl)ethenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine
SMILESCCN1CCN(c2ccc(Nc3ncnc4c(/C=C/c5ccc(N)c6ccccc56)csc34)cc2)CC1
InChIInChI=1S/C30H30N6S/c1-2-35-15-17-36(18-16-35)24-12-10-23(11-13-24)34-30-29-28(32-20-33-30)22(19-37-29)8-7-21-9-14-27(31)26-6-4-3-5-25(21)26/h3-14,19-20H,2,15-18,31H2,1H3,(H,32,33,34)/b8-7+
InChIKeyUICBVRCXQIKZBU-BQYQJAHWSA-N
MW506.68 g/mol
LogP6.48
Rot. Bonds6

About 7-[(E)-2-(4-aminonaphthalen-1-yl)ethenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine

7-[(E)-2-(4-aminonaphthalen-1-yl)ethenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 67328636) has the molecular formula C30H30N6S and a molecular weight of 506.68 g/mol. Its IUPAC name is 7-[(E)-2-(4-aminonaphthalen-1-yl)ethenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[(E)-2-(4-aminonaphthalen-1-yl)ethenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine
PubChem CID67328636
Molecular FormulaC30H30N6S
Molecular Weight506.68 g/mol
Exact Mass506.23
IUPAC Name7-[(E)-2-(4-aminonaphthalen-1-yl)ethenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine
SMILESCCN1CCN(c2ccc(Nc3ncnc4c(/C=C/c5ccc(N)c6ccccc56)csc34)cc2)CC1
InChIInChI=1S/C30H30N6S/c1-2-35-15-17-36(18-16-35)24-12-10-23(11-13-24)34-30-29-28(32-20-33-30)22(19-37-29)8-7-21-9-14-27(31)26-6-4-3-5-25(21)26/h3-14,19-20H,2,15-18,31H2,1H3,(H,32,33,34)/b8-7+
InChIKeyUICBVRCXQIKZBU-BQYQJAHWSA-N
XLogP6.48
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.68
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-4-[(E)-2-[4-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]ethenyl]benzamide
CID 53358181
N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-[2-(4-methoxyphenyl)ethyl]thieno[3,2-d]pyrimidin-4-amine
CID 67327461
2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 66669998
4-[4-(4-ethylpiperazin-1-yl)anilino]-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 53345320
N-[4-(4-methylpiperidin-1-yl)phenyl]quinazolin-4-amine
CID 725428
2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-methyl-1,3,5-triazine-2,4-diamine
CID 91527858
6-(4-ethylpiperazin-1-yl)quinolin-5-amine
CID 43809494
2-(4-ethylpiperazin-1-yl)-N-(4-methylphenyl)quinazolin-4-amine
CID 71690658
4-[4-(4-ethylpiperazin-1-yl)-2-propan-2-yloxyanilino]-N-(2,4,6-trichloro-3,5-dimethoxyphenyl)thieno[3,2-d]pyrimidine-7-carboxamide
CID 87357687
5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine
CID 142899054
6-(4-methylpiperazin-1-yl)-N-phenylquinazolin-4-amine
CID 132609713
4-N-(1,3-benzothiazol-5-yl)-5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 91036521

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-2-(4-aminonaphthalen-1-yl)ethenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 7-[(E)-2-(4-aminonaphthalen-1-yl)ethenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine (CID 67328636) is 7-[(E)-2-(4-aminonaphthalen-1-yl)ethenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[(E)-2-(4-aminonaphthalen-1-yl)ethenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 7-[(E)-2-(4-aminonaphthalen-1-yl)ethenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine is CCN1CCN(c2ccc(Nc3ncnc4c(/C=C/c5ccc(N)c6ccccc56)csc34)cc2)CC1.
What is the InChIKey of 7-[(E)-2-(4-aminonaphthalen-1-yl)ethenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is UICBVRCXQIKZBU-BQYQJAHWSA-N. The full InChI is InChI=1S/C30H30N6S/c1-2-35-15-17-36(18-16-35)24-12-10-23(11-13-24)34-30-29-28(32-20-33-30)22(19-37-29)8-7-21-9-14-27(31)26-6-4-3-5-25(21)26/h3-14,19-20H,2,15-18,31H2,1H3,(H,32,33,34)/b8-7+.
What are the key properties of 7-[(E)-2-(4-aminonaphthalen-1-yl)ethenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine?
7-[(E)-2-(4-aminonaphthalen-1-yl)ethenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 506.68 g/mol, XLogP of 6.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-2-(4-aminonaphthalen-1-yl)ethenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 67328636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).