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

C28H33N5O2S — CID 135336448

IUPAC6,7-dimethoxy-2-methyl-N-[1-[5-[2-(piperazin-1-ylmethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine
SMILESCOc1cc2nc(C)nc(NC(C)c3ccc(-c4ccccc4CN4CCNCC4)s3)c2cc1OC
InChIInChI=1S/C28H33N5O2S/c1-18(30-28-22-15-24(34-3)25(35-4)16-23(22)31-19(2)32-28)26-9-10-27(36-26)21-8-6-5-7-20(21)17-33-13-11-29-12-14-33/h5-10,15-16,18,29H,11-14,17H2,1-4H3,(H,30,31,32)
InChIKeyHHFGJZDHBZFLQX-UHFFFAOYSA-N
MW503.67 g/mol
LogP5.26
Rot. Bonds8

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

6,7-dimethoxy-2-methyl-N-[1-[5-[2-(piperazin-1-ylmethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine (PubChem CID 135336448) has the molecular formula C28H33N5O2S and a molecular weight of 503.67 g/mol. Its IUPAC name is 6,7-dimethoxy-2-methyl-N-[1-[5-[2-(piperazin-1-ylmethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name6,7-dimethoxy-2-methyl-N-[1-[5-[2-(piperazin-1-ylmethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine
PubChem CID135336448
Molecular FormulaC28H33N5O2S
Molecular Weight503.67 g/mol
Exact Mass503.24
IUPAC Name6,7-dimethoxy-2-methyl-N-[1-[5-[2-(piperazin-1-ylmethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine
SMILESCOc1cc2nc(C)nc(NC(C)c3ccc(-c4ccccc4CN4CCNCC4)s3)c2cc1OC
InChIInChI=1S/C28H33N5O2S/c1-18(30-28-22-15-24(34-3)25(35-4)16-23(22)31-19(2)32-28)26-9-10-27(36-26)21-8-6-5-7-20(21)17-33-13-11-29-12-14-33/h5-10,15-16,18,29H,11-14,17H2,1-4H3,(H,30,31,32)
InChIKeyHHFGJZDHBZFLQX-UHFFFAOYSA-N
XLogP5.26
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.67
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-methyl-N-[1-[5-[2-(piperazin-1-ylmethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine?
The IUPAC name of 6,7-dimethoxy-2-methyl-N-[1-[5-[2-(piperazin-1-ylmethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine (CID 135336448) is 6,7-dimethoxy-2-methyl-N-[1-[5-[2-(piperazin-1-ylmethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine.
What is the SMILES notation for 6,7-dimethoxy-2-methyl-N-[1-[5-[2-(piperazin-1-ylmethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine?
The canonical SMILES for 6,7-dimethoxy-2-methyl-N-[1-[5-[2-(piperazin-1-ylmethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine is COc1cc2nc(C)nc(NC(C)c3ccc(-c4ccccc4CN4CCNCC4)s3)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-2-methyl-N-[1-[5-[2-(piperazin-1-ylmethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine?
The InChIKey is HHFGJZDHBZFLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2S/c1-18(30-28-22-15-24(34-3)25(35-4)16-23(22)31-19(2)32-28)26-9-10-27(36-26)21-8-6-5-7-20(21)17-33-13-11-29-12-14-33/h5-10,15-16,18,29H,11-14,17H2,1-4H3,(H,30,31,32).
What are the key properties of 6,7-dimethoxy-2-methyl-N-[1-[5-[2-(piperazin-1-ylmethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine?
6,7-dimethoxy-2-methyl-N-[1-[5-[2-(piperazin-1-ylmethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine has a molecular weight of 503.67 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-methyl-N-[1-[5-[2-(piperazin-1-ylmethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 135336448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).