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

C27H29FN4O2S — CID 135336417

IUPACN-[1-[5-[2-[(3-fluoroazetidin-1-yl)methyl]phenyl]thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
SMILESCOc1cc2nc(C)nc(NC(C)c3ccc(-c4ccccc4CN4CC(F)C4)s3)c2cc1OC
InChIInChI=1S/C27H29FN4O2S/c1-16(29-27-21-11-23(33-3)24(34-4)12-22(21)30-17(2)31-27)25-9-10-26(35-25)20-8-6-5-7-18(20)13-32-14-19(28)15-32/h5-12,16,19H,13-15H2,1-4H3,(H,29,30,31)
InChIKeyKYSIUGKAPVEMTL-UHFFFAOYSA-N
MW492.62 g/mol
LogP6.01
Rot. Bonds8

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

N-[1-[5-[2-[(3-fluoroazetidin-1-yl)methyl]phenyl]thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine (PubChem CID 135336417) has the molecular formula C27H29FN4O2S and a molecular weight of 492.62 g/mol. Its IUPAC name is N-[1-[5-[2-[(3-fluoroazetidin-1-yl)methyl]phenyl]thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine.

Molecular Properties

Compound NameN-[1-[5-[2-[(3-fluoroazetidin-1-yl)methyl]phenyl]thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
PubChem CID135336417
Molecular FormulaC27H29FN4O2S
Molecular Weight492.62 g/mol
Exact Mass492.20
IUPAC NameN-[1-[5-[2-[(3-fluoroazetidin-1-yl)methyl]phenyl]thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
SMILESCOc1cc2nc(C)nc(NC(C)c3ccc(-c4ccccc4CN4CC(F)C4)s3)c2cc1OC
InChIInChI=1S/C27H29FN4O2S/c1-16(29-27-21-11-23(33-3)24(34-4)12-22(21)30-17(2)31-27)25-9-10-26(35-25)20-8-6-5-7-18(20)13-32-14-19(28)15-32/h5-12,16,19H,13-15H2,1-4H3,(H,29,30,31)
InChIKeyKYSIUGKAPVEMTL-UHFFFAOYSA-N
XLogP6.01
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[2-[(3-fluoroazetidin-1-yl)methyl]phenyl]thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine?
The IUPAC name of N-[1-[5-[2-[(3-fluoroazetidin-1-yl)methyl]phenyl]thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine (CID 135336417) is N-[1-[5-[2-[(3-fluoroazetidin-1-yl)methyl]phenyl]thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine.
What is the SMILES notation for N-[1-[5-[2-[(3-fluoroazetidin-1-yl)methyl]phenyl]thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine?
The canonical SMILES for N-[1-[5-[2-[(3-fluoroazetidin-1-yl)methyl]phenyl]thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine is COc1cc2nc(C)nc(NC(C)c3ccc(-c4ccccc4CN4CC(F)C4)s3)c2cc1OC.
What is the InChIKey of N-[1-[5-[2-[(3-fluoroazetidin-1-yl)methyl]phenyl]thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine?
The InChIKey is KYSIUGKAPVEMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O2S/c1-16(29-27-21-11-23(33-3)24(34-4)12-22(21)30-17(2)31-27)25-9-10-26(35-25)20-8-6-5-7-18(20)13-32-14-19(28)15-32/h5-12,16,19H,13-15H2,1-4H3,(H,29,30,31).
What are the key properties of N-[1-[5-[2-[(3-fluoroazetidin-1-yl)methyl]phenyl]thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine?
N-[1-[5-[2-[(3-fluoroazetidin-1-yl)methyl]phenyl]thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine has a molecular weight of 492.62 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[2-[(3-fluoroazetidin-1-yl)methyl]phenyl]thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine is sourced from PubChem (CID 135336417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).