4-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-6-N-(quinolin-3-ylmethyl)pyrimidine-4,6-diamine

C26H25N7 — CID 171090226

IUPAC4-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-6-N-(quinolin-3-ylmethyl)pyrimidine-4,6-diamine
SMILESCc1cc2c(N)nccc2c(C)c1CNc1cc(NCc2cnc3ccccc3c2)ncn1
InChIInChI=1S/C26H25N7/c1-16-9-21-20(7-8-28-26(21)27)17(2)22(16)14-31-25-11-24(32-15-33-25)30-13-18-10-19-5-3-4-6-23(19)29-12-18/h3-12,15H,13-14H2,1-2H3,(H2,27,28)(H2,30,31,32,33)
InChIKeyLRCKAUBFCZKUJB-UHFFFAOYSA-N
MW435.54 g/mol
LogP5.00
Rot. Bonds6

About 4-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-6-N-(quinolin-3-ylmethyl)pyrimidine-4,6-diamine

4-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-6-N-(quinolin-3-ylmethyl)pyrimidine-4,6-diamine (PubChem CID 171090226) has the molecular formula C26H25N7 and a molecular weight of 435.54 g/mol. Its IUPAC name is 4-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-6-N-(quinolin-3-ylmethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-6-N-(quinolin-3-ylmethyl)pyrimidine-4,6-diamine
PubChem CID171090226
Molecular FormulaC26H25N7
Molecular Weight435.54 g/mol
Exact Mass435.22
IUPAC Name4-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-6-N-(quinolin-3-ylmethyl)pyrimidine-4,6-diamine
SMILESCc1cc2c(N)nccc2c(C)c1CNc1cc(NCc2cnc3ccccc3c2)ncn1
InChIInChI=1S/C26H25N7/c1-16-9-21-20(7-8-28-26(21)27)17(2)22(16)14-31-25-11-24(32-15-33-25)30-13-18-10-19-5-3-4-6-23(19)29-12-18/h3-12,15H,13-14H2,1-2H3,(H2,27,28)(H2,30,31,32,33)
InChIKeyLRCKAUBFCZKUJB-UHFFFAOYSA-N
XLogP5.00
TPSA101.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-6-N-(quinolin-3-ylmethyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-6-N-(quinolin-3-ylmethyl)pyrimidine-4,6-diamine (CID 171090226) is 4-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-6-N-(quinolin-3-ylmethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-6-N-(quinolin-3-ylmethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-6-N-(quinolin-3-ylmethyl)pyrimidine-4,6-diamine is Cc1cc2c(N)nccc2c(C)c1CNc1cc(NCc2cnc3ccccc3c2)ncn1.
What is the InChIKey of 4-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-6-N-(quinolin-3-ylmethyl)pyrimidine-4,6-diamine?
The InChIKey is LRCKAUBFCZKUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7/c1-16-9-21-20(7-8-28-26(21)27)17(2)22(16)14-31-25-11-24(32-15-33-25)30-13-18-10-19-5-3-4-6-23(19)29-12-18/h3-12,15H,13-14H2,1-2H3,(H2,27,28)(H2,30,31,32,33).
What are the key properties of 4-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-6-N-(quinolin-3-ylmethyl)pyrimidine-4,6-diamine?
4-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-6-N-(quinolin-3-ylmethyl)pyrimidine-4,6-diamine has a molecular weight of 435.54 g/mol, XLogP of 5.00, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-6-N-(quinolin-3-ylmethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 171090226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).