6,7-dimethoxy-2-methyl-N-[1-[5-[2-(1H-pyrazol-4-yl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine

C26H25N5O2S — CID 146197420

IUPAC6,7-dimethoxy-2-methyl-N-[1-[5-[2-(1H-pyrazol-4-yl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine
SMILESCOc1cc2nc(C)nc(NC(C)c3ccc(-c4ccccc4-c4cn[nH]c4)s3)c2cc1OC
InChIInChI=1S/C26H25N5O2S/c1-15(29-26-20-11-22(32-3)23(33-4)12-21(20)30-16(2)31-26)24-9-10-25(34-24)19-8-6-5-7-18(19)17-13-27-28-14-17/h5-15H,1-4H3,(H,27,28)(H,29,30,31)
InChIKeyTYZHVABPYGDQGZ-UHFFFAOYSA-N
MW471.59 g/mol
LogP6.25
Rot. Bonds7

About 6,7-dimethoxy-2-methyl-N-[1-[5-[2-(1H-pyrazol-4-yl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine

6,7-dimethoxy-2-methyl-N-[1-[5-[2-(1H-pyrazol-4-yl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine (PubChem CID 146197420) has the molecular formula C26H25N5O2S and a molecular weight of 471.59 g/mol. Its IUPAC name is 6,7-dimethoxy-2-methyl-N-[1-[5-[2-(1H-pyrazol-4-yl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name6,7-dimethoxy-2-methyl-N-[1-[5-[2-(1H-pyrazol-4-yl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine
PubChem CID146197420
Molecular FormulaC26H25N5O2S
Molecular Weight471.59 g/mol
Exact Mass471.17
IUPAC Name6,7-dimethoxy-2-methyl-N-[1-[5-[2-(1H-pyrazol-4-yl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine
SMILESCOc1cc2nc(C)nc(NC(C)c3ccc(-c4ccccc4-c4cn[nH]c4)s3)c2cc1OC
InChIInChI=1S/C26H25N5O2S/c1-15(29-26-20-11-22(32-3)23(33-4)12-21(20)30-16(2)31-26)24-9-10-25(34-24)19-8-6-5-7-18(19)17-13-27-28-14-17/h5-15H,1-4H3,(H,27,28)(H,29,30,31)
InChIKeyTYZHVABPYGDQGZ-UHFFFAOYSA-N
XLogP6.25
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.59
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-methyl-N-[1-[5-[2-(1H-pyrazol-4-yl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine?
The IUPAC name of 6,7-dimethoxy-2-methyl-N-[1-[5-[2-(1H-pyrazol-4-yl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine (CID 146197420) is 6,7-dimethoxy-2-methyl-N-[1-[5-[2-(1H-pyrazol-4-yl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine.
What is the SMILES notation for 6,7-dimethoxy-2-methyl-N-[1-[5-[2-(1H-pyrazol-4-yl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine?
The canonical SMILES for 6,7-dimethoxy-2-methyl-N-[1-[5-[2-(1H-pyrazol-4-yl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine is COc1cc2nc(C)nc(NC(C)c3ccc(-c4ccccc4-c4cn[nH]c4)s3)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-2-methyl-N-[1-[5-[2-(1H-pyrazol-4-yl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine?
The InChIKey is TYZHVABPYGDQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2S/c1-15(29-26-20-11-22(32-3)23(33-4)12-21(20)30-16(2)31-26)24-9-10-25(34-24)19-8-6-5-7-18(19)17-13-27-28-14-17/h5-15H,1-4H3,(H,27,28)(H,29,30,31).
What are the key properties of 6,7-dimethoxy-2-methyl-N-[1-[5-[2-(1H-pyrazol-4-yl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine?
6,7-dimethoxy-2-methyl-N-[1-[5-[2-(1H-pyrazol-4-yl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine has a molecular weight of 471.59 g/mol, XLogP of 6.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-methyl-N-[1-[5-[2-(1H-pyrazol-4-yl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 146197420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).