7-[3-(2-aminopropan-2-yl)phenyl]-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)quinazolin-2-amine

C27H29N5O — CID 163290963

IUPAC7-[3-(2-aminopropan-2-yl)phenyl]-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)quinazolin-2-amine
SMILESCOc1cc2c(cc1Nc1ncc3ccc(-c4cccc(C(C)(C)N)c4)cc3n1)CNCC2
InChIInChI=1S/C27H29N5O/c1-27(2,28)22-6-4-5-17(11-22)18-7-8-20-16-30-26(31-23(20)12-18)32-24-13-21-15-29-10-9-19(21)14-25(24)33-3/h4-8,11-14,16,29H,9-10,15,28H2,1-3H3,(H,30,31,32)
InChIKeyRJQGRBBEAJBHNC-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.89
Rot. Bonds5

About 7-[3-(2-aminopropan-2-yl)phenyl]-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)quinazolin-2-amine

7-[3-(2-aminopropan-2-yl)phenyl]-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)quinazolin-2-amine (PubChem CID 163290963) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is 7-[3-(2-aminopropan-2-yl)phenyl]-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)quinazolin-2-amine.

Molecular Properties

Compound Name7-[3-(2-aminopropan-2-yl)phenyl]-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)quinazolin-2-amine
PubChem CID163290963
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC Name7-[3-(2-aminopropan-2-yl)phenyl]-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)quinazolin-2-amine
SMILESCOc1cc2c(cc1Nc1ncc3ccc(-c4cccc(C(C)(C)N)c4)cc3n1)CNCC2
InChIInChI=1S/C27H29N5O/c1-27(2,28)22-6-4-5-17(11-22)18-7-8-20-16-30-26(31-23(20)12-18)32-24-13-21-15-29-10-9-19(21)14-25(24)33-3/h4-8,11-14,16,29H,9-10,15,28H2,1-3H3,(H,30,31,32)
InChIKeyRJQGRBBEAJBHNC-UHFFFAOYSA-N
XLogP4.89
TPSA85.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(2-aminopropan-2-yl)phenyl]-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)quinazolin-2-amine?
The IUPAC name of 7-[3-(2-aminopropan-2-yl)phenyl]-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)quinazolin-2-amine (CID 163290963) is 7-[3-(2-aminopropan-2-yl)phenyl]-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)quinazolin-2-amine.
What is the SMILES notation for 7-[3-(2-aminopropan-2-yl)phenyl]-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)quinazolin-2-amine?
The canonical SMILES for 7-[3-(2-aminopropan-2-yl)phenyl]-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)quinazolin-2-amine is COc1cc2c(cc1Nc1ncc3ccc(-c4cccc(C(C)(C)N)c4)cc3n1)CNCC2.
What is the InChIKey of 7-[3-(2-aminopropan-2-yl)phenyl]-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)quinazolin-2-amine?
The InChIKey is RJQGRBBEAJBHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O/c1-27(2,28)22-6-4-5-17(11-22)18-7-8-20-16-30-26(31-23(20)12-18)32-24-13-21-15-29-10-9-19(21)14-25(24)33-3/h4-8,11-14,16,29H,9-10,15,28H2,1-3H3,(H,30,31,32).
What are the key properties of 7-[3-(2-aminopropan-2-yl)phenyl]-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)quinazolin-2-amine?
7-[3-(2-aminopropan-2-yl)phenyl]-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)quinazolin-2-amine has a molecular weight of 439.56 g/mol, XLogP of 4.89, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2-aminopropan-2-yl)phenyl]-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)quinazolin-2-amine is sourced from PubChem (CID 163290963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).