N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-6-(5-methyl-3-pyridinyl)isoquinolin-1-amine

C28H25N5 — CID 71617942

IUPACN-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-6-(5-methyl-3-pyridinyl)isoquinolin-1-amine
SMILESCc1cncc(-c2ccc3c(NCc4cnc(-c5ccnc(C)c5)c(C)c4)nccc3c2)c1
InChIInChI=1S/C28H25N5/c1-18-10-25(17-29-14-18)22-4-5-26-23(13-22)6-9-31-28(26)33-16-21-11-19(2)27(32-15-21)24-7-8-30-20(3)12-24/h4-15,17H,16H2,1-3H3,(H,31,33)
InChIKeyZZRDUZIOYGEKHU-UHFFFAOYSA-N
MW431.54 g/mol
LogP6.29
Rot. Bonds5

About N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-6-(5-methyl-3-pyridinyl)isoquinolin-1-amine

N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-6-(5-methyl-3-pyridinyl)isoquinolin-1-amine (PubChem CID 71617942) has the molecular formula C28H25N5 and a molecular weight of 431.54 g/mol. Its IUPAC name is N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-6-(5-methyl-3-pyridinyl)isoquinolin-1-amine.

Molecular Properties

Compound NameN-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-6-(5-methyl-3-pyridinyl)isoquinolin-1-amine
PubChem CID71617942
Molecular FormulaC28H25N5
Molecular Weight431.54 g/mol
Exact Mass431.21
IUPAC NameN-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-6-(5-methyl-3-pyridinyl)isoquinolin-1-amine
SMILESCc1cncc(-c2ccc3c(NCc4cnc(-c5ccnc(C)c5)c(C)c4)nccc3c2)c1
InChIInChI=1S/C28H25N5/c1-18-10-25(17-29-14-18)22-4-5-26-23(13-22)6-9-31-28(26)33-16-21-11-19(2)27(32-15-21)24-7-8-30-20(3)12-24/h4-15,17H,16H2,1-3H3,(H,31,33)
InChIKeyZZRDUZIOYGEKHU-UHFFFAOYSA-N
XLogP6.29
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-6-(5-methyl-3-pyridinyl)isoquinolin-1-amine?
The IUPAC name of N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-6-(5-methyl-3-pyridinyl)isoquinolin-1-amine (CID 71617942) is N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-6-(5-methyl-3-pyridinyl)isoquinolin-1-amine.
What is the SMILES notation for N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-6-(5-methyl-3-pyridinyl)isoquinolin-1-amine?
The canonical SMILES for N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-6-(5-methyl-3-pyridinyl)isoquinolin-1-amine is Cc1cncc(-c2ccc3c(NCc4cnc(-c5ccnc(C)c5)c(C)c4)nccc3c2)c1.
What is the InChIKey of N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-6-(5-methyl-3-pyridinyl)isoquinolin-1-amine?
The InChIKey is ZZRDUZIOYGEKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5/c1-18-10-25(17-29-14-18)22-4-5-26-23(13-22)6-9-31-28(26)33-16-21-11-19(2)27(32-15-21)24-7-8-30-20(3)12-24/h4-15,17H,16H2,1-3H3,(H,31,33).
What are the key properties of N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-6-(5-methyl-3-pyridinyl)isoquinolin-1-amine?
N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-6-(5-methyl-3-pyridinyl)isoquinolin-1-amine has a molecular weight of 431.54 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-6-(5-methyl-3-pyridinyl)isoquinolin-1-amine is sourced from PubChem (CID 71617942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).