N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(5-piperazin-1-yl-3-pyridinyl)quinazolin-2-amine

C27H29N7O — CID 163290838

IUPACN-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(5-piperazin-1-yl-3-pyridinyl)quinazolin-2-amine
SMILESCOc1cc2c(cc1Nc1ncc3ccc(-c4cncc(N5CCNCC5)c4)cc3n1)CNCC2
InChIInChI=1S/C27H29N7O/c1-35-26-13-19-4-5-29-14-22(19)12-25(26)33-27-31-16-20-3-2-18(11-24(20)32-27)21-10-23(17-30-15-21)34-8-6-28-7-9-34/h2-3,10-13,15-17,28-29H,4-9,14H2,1H3,(H,31,32,33)
InChIKeyLCTYULWBBWCUTK-UHFFFAOYSA-N
MW467.58 g/mol
LogP3.50
Rot. Bonds5

About N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(5-piperazin-1-yl-3-pyridinyl)quinazolin-2-amine

N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(5-piperazin-1-yl-3-pyridinyl)quinazolin-2-amine (PubChem CID 163290838) has the molecular formula C27H29N7O and a molecular weight of 467.58 g/mol. Its IUPAC name is N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(5-piperazin-1-yl-3-pyridinyl)quinazolin-2-amine.

Molecular Properties

Compound NameN-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(5-piperazin-1-yl-3-pyridinyl)quinazolin-2-amine
PubChem CID163290838
Molecular FormulaC27H29N7O
Molecular Weight467.58 g/mol
Exact Mass467.24
IUPAC NameN-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(5-piperazin-1-yl-3-pyridinyl)quinazolin-2-amine
SMILESCOc1cc2c(cc1Nc1ncc3ccc(-c4cncc(N5CCNCC5)c4)cc3n1)CNCC2
InChIInChI=1S/C27H29N7O/c1-35-26-13-19-4-5-29-14-22(19)12-25(26)33-27-31-16-20-3-2-18(11-24(20)32-27)21-10-23(17-30-15-21)34-8-6-28-7-9-34/h2-3,10-13,15-17,28-29H,4-9,14H2,1H3,(H,31,32,33)
InChIKeyLCTYULWBBWCUTK-UHFFFAOYSA-N
XLogP3.50
TPSA87.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(5-piperazin-1-yl-3-pyridinyl)quinazolin-2-amine?
The IUPAC name of N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(5-piperazin-1-yl-3-pyridinyl)quinazolin-2-amine (CID 163290838) is N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(5-piperazin-1-yl-3-pyridinyl)quinazolin-2-amine.
What is the SMILES notation for N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(5-piperazin-1-yl-3-pyridinyl)quinazolin-2-amine?
The canonical SMILES for N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(5-piperazin-1-yl-3-pyridinyl)quinazolin-2-amine is COc1cc2c(cc1Nc1ncc3ccc(-c4cncc(N5CCNCC5)c4)cc3n1)CNCC2.
What is the InChIKey of N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(5-piperazin-1-yl-3-pyridinyl)quinazolin-2-amine?
The InChIKey is LCTYULWBBWCUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O/c1-35-26-13-19-4-5-29-14-22(19)12-25(26)33-27-31-16-20-3-2-18(11-24(20)32-27)21-10-23(17-30-15-21)34-8-6-28-7-9-34/h2-3,10-13,15-17,28-29H,4-9,14H2,1H3,(H,31,32,33).
What are the key properties of N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(5-piperazin-1-yl-3-pyridinyl)quinazolin-2-amine?
N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(5-piperazin-1-yl-3-pyridinyl)quinazolin-2-amine has a molecular weight of 467.58 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(5-piperazin-1-yl-3-pyridinyl)quinazolin-2-amine is sourced from PubChem (CID 163290838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).