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

C28H31N7O — CID 163290743

IUPACN-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]quinazolin-2-amine
SMILESCOc1cc2c(cc1Nc1ncc3ccc(-c4cncc(N5CCN(C)CC5)c4)cc3n1)CNCC2
InChIInChI=1S/C28H31N7O/c1-34-7-9-35(10-8-34)24-11-22(16-30-18-24)19-3-4-21-17-31-28(32-25(21)12-19)33-26-13-23-15-29-6-5-20(23)14-27(26)36-2/h3-4,11-14,16-18,29H,5-10,15H2,1-2H3,(H,31,32,33)
InChIKeyNJOIUGKMQCLNIE-UHFFFAOYSA-N
MW481.60 g/mol
LogP3.84
Rot. Bonds5

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

N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]quinazolin-2-amine (PubChem CID 163290743) has the molecular formula C28H31N7O and a molecular weight of 481.60 g/mol. Its IUPAC name is N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]quinazolin-2-amine.

Molecular Properties

Compound NameN-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]quinazolin-2-amine
PubChem CID163290743
Molecular FormulaC28H31N7O
Molecular Weight481.60 g/mol
Exact Mass481.26
IUPAC NameN-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]quinazolin-2-amine
SMILESCOc1cc2c(cc1Nc1ncc3ccc(-c4cncc(N5CCN(C)CC5)c4)cc3n1)CNCC2
InChIInChI=1S/C28H31N7O/c1-34-7-9-35(10-8-34)24-11-22(16-30-18-24)19-3-4-21-17-31-28(32-25(21)12-19)33-26-13-23-15-29-6-5-20(23)14-27(26)36-2/h3-4,11-14,16-18,29H,5-10,15H2,1-2H3,(H,31,32,33)
InChIKeyNJOIUGKMQCLNIE-UHFFFAOYSA-N
XLogP3.84
TPSA78.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 53.84
H-Bond Donors ≤ 52
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-(4-methylpiperazin-1-yl)-3-pyridinyl]quinazolin-2-amine?
The IUPAC name of N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]quinazolin-2-amine (CID 163290743) is N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-[5-(4-methylpiperazin-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-(4-methylpiperazin-1-yl)-3-pyridinyl]quinazolin-2-amine?
The canonical SMILES for N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]quinazolin-2-amine is COc1cc2c(cc1Nc1ncc3ccc(-c4cncc(N5CCN(C)CC5)c4)cc3n1)CNCC2.
What is the InChIKey of N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]quinazolin-2-amine?
The InChIKey is NJOIUGKMQCLNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O/c1-34-7-9-35(10-8-34)24-11-22(16-30-18-24)19-3-4-21-17-31-28(32-25(21)12-19)33-26-13-23-15-29-6-5-20(23)14-27(26)36-2/h3-4,11-14,16-18,29H,5-10,15H2,1-2H3,(H,31,32,33).
What are the key properties of N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]quinazolin-2-amine?
N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]quinazolin-2-amine has a molecular weight of 481.60 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 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-(4-methylpiperazin-1-yl)-3-pyridinyl]quinazolin-2-amine is sourced from PubChem (CID 163290743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).