2-amino-3-[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]-N-phenylpropanamide

C32H33N5O3S — CID 154032227

IUPAC2-amino-3-[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]-N-phenylpropanamide
SMILESCOc1cc2nc(C)nc(NC(C)c3ccc(-c4ccccc4CC(N)C(=O)Nc4ccccc4)s3)c2cc1OC
InChIInChI=1S/C32H33N5O3S/c1-19(34-31-24-17-27(39-3)28(40-4)18-26(24)35-20(2)36-31)29-14-15-30(41-29)23-13-9-8-10-21(23)16-25(33)32(38)37-22-11-6-5-7-12-22/h5-15,17-19,25H,16,33H2,1-4H3,(H,37,38)(H,34,35,36)
InChIKeyNRZUEQHDZNRPKZ-UHFFFAOYSA-N
MW567.72 g/mol
LogP6.37
Rot. Bonds10

About 2-amino-3-[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]-N-phenylpropanamide

2-amino-3-[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]-N-phenylpropanamide (PubChem CID 154032227) has the molecular formula C32H33N5O3S and a molecular weight of 567.72 g/mol. Its IUPAC name is 2-amino-3-[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]-N-phenylpropanamide.

Molecular Properties

Compound Name2-amino-3-[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]-N-phenylpropanamide
PubChem CID154032227
Molecular FormulaC32H33N5O3S
Molecular Weight567.72 g/mol
Exact Mass567.23
IUPAC Name2-amino-3-[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]-N-phenylpropanamide
SMILESCOc1cc2nc(C)nc(NC(C)c3ccc(-c4ccccc4CC(N)C(=O)Nc4ccccc4)s3)c2cc1OC
InChIInChI=1S/C32H33N5O3S/c1-19(34-31-24-17-27(39-3)28(40-4)18-26(24)35-20(2)36-31)29-14-15-30(41-29)23-13-9-8-10-21(23)16-25(33)32(38)37-22-11-6-5-7-12-22/h5-15,17-19,25H,16,33H2,1-4H3,(H,37,38)(H,34,35,36)
InChIKeyNRZUEQHDZNRPKZ-UHFFFAOYSA-N
XLogP6.37
TPSA111.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.72
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]-N-phenylpropanamide?
The IUPAC name of 2-amino-3-[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]-N-phenylpropanamide (CID 154032227) is 2-amino-3-[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]-N-phenylpropanamide.
What is the SMILES notation for 2-amino-3-[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]-N-phenylpropanamide?
The canonical SMILES for 2-amino-3-[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]-N-phenylpropanamide is COc1cc2nc(C)nc(NC(C)c3ccc(-c4ccccc4CC(N)C(=O)Nc4ccccc4)s3)c2cc1OC.
What is the InChIKey of 2-amino-3-[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]-N-phenylpropanamide?
The InChIKey is NRZUEQHDZNRPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O3S/c1-19(34-31-24-17-27(39-3)28(40-4)18-26(24)35-20(2)36-31)29-14-15-30(41-29)23-13-9-8-10-21(23)16-25(33)32(38)37-22-11-6-5-7-12-22/h5-15,17-19,25H,16,33H2,1-4H3,(H,37,38)(H,34,35,36).
What are the key properties of 2-amino-3-[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]-N-phenylpropanamide?
2-amino-3-[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]-N-phenylpropanamide has a molecular weight of 567.72 g/mol, XLogP of 6.37, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]-N-phenylpropanamide is sourced from PubChem (CID 154032227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).