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

C26H32N6O2S — CID 135337008

IUPAC6,7-dimethoxy-2-methyl-N-[1-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]thiophen-2-yl]ethyl]quinazolin-4-amine
SMILESCOc1cc2nc(C)nc(NC(C)c3ccc(-c4cnn(CCN5CCCC5)c4)s3)c2cc1OC
InChIInChI=1S/C26H32N6O2S/c1-17(28-26-20-13-22(33-3)23(34-4)14-21(20)29-18(2)30-26)24-7-8-25(35-24)19-15-27-32(16-19)12-11-31-9-5-6-10-31/h7-8,13-17H,5-6,9-12H2,1-4H3,(H,28,29,30)
InChIKeyGZMFINSACKIZLG-UHFFFAOYSA-N
MW492.65 g/mol
LogP5.15
Rot. Bonds9

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

6,7-dimethoxy-2-methyl-N-[1-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]thiophen-2-yl]ethyl]quinazolin-4-amine (PubChem CID 135337008) has the molecular formula C26H32N6O2S and a molecular weight of 492.65 g/mol. Its IUPAC name is 6,7-dimethoxy-2-methyl-N-[1-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]thiophen-2-yl]ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name6,7-dimethoxy-2-methyl-N-[1-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]thiophen-2-yl]ethyl]quinazolin-4-amine
PubChem CID135337008
Molecular FormulaC26H32N6O2S
Molecular Weight492.65 g/mol
Exact Mass492.23
IUPAC Name6,7-dimethoxy-2-methyl-N-[1-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]thiophen-2-yl]ethyl]quinazolin-4-amine
SMILESCOc1cc2nc(C)nc(NC(C)c3ccc(-c4cnn(CCN5CCCC5)c4)s3)c2cc1OC
InChIInChI=1S/C26H32N6O2S/c1-17(28-26-20-13-22(33-3)23(34-4)14-21(20)29-18(2)30-26)24-7-8-25(35-24)19-15-27-32(16-19)12-11-31-9-5-6-10-31/h7-8,13-17H,5-6,9-12H2,1-4H3,(H,28,29,30)
InChIKeyGZMFINSACKIZLG-UHFFFAOYSA-N
XLogP5.15
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.65
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-methyl-N-[1-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]thiophen-2-yl]ethyl]quinazolin-4-amine?
The IUPAC name of 6,7-dimethoxy-2-methyl-N-[1-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]thiophen-2-yl]ethyl]quinazolin-4-amine (CID 135337008) is 6,7-dimethoxy-2-methyl-N-[1-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]thiophen-2-yl]ethyl]quinazolin-4-amine.
What is the SMILES notation for 6,7-dimethoxy-2-methyl-N-[1-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]thiophen-2-yl]ethyl]quinazolin-4-amine?
The canonical SMILES for 6,7-dimethoxy-2-methyl-N-[1-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]thiophen-2-yl]ethyl]quinazolin-4-amine is COc1cc2nc(C)nc(NC(C)c3ccc(-c4cnn(CCN5CCCC5)c4)s3)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-2-methyl-N-[1-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]thiophen-2-yl]ethyl]quinazolin-4-amine?
The InChIKey is GZMFINSACKIZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O2S/c1-17(28-26-20-13-22(33-3)23(34-4)14-21(20)29-18(2)30-26)24-7-8-25(35-24)19-15-27-32(16-19)12-11-31-9-5-6-10-31/h7-8,13-17H,5-6,9-12H2,1-4H3,(H,28,29,30).
What are the key properties of 6,7-dimethoxy-2-methyl-N-[1-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]thiophen-2-yl]ethyl]quinazolin-4-amine?
6,7-dimethoxy-2-methyl-N-[1-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]thiophen-2-yl]ethyl]quinazolin-4-amine has a molecular weight of 492.65 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-methyl-N-[1-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]thiophen-2-yl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 135337008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).