3-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(propan-2-ylamino)methyl]-2H-pyridin-2-amine

C21H26N8O — CID 142788991

IUPAC3-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(propan-2-ylamino)methyl]-2H-pyridin-2-amine
SMILESCOc1ccc(C2(c3nc(C)nc4nc[nH]c34)C=C(CNC(C)C)C=NC2N)cn1
InChIInChI=1S/C21H26N8O/c1-12(2)23-8-14-7-21(20(22)25-9-14,15-5-6-16(30-4)24-10-15)18-17-19(27-11-26-17)29-13(3)28-18/h5-7,9-12,20,23H,8,22H2,1-4H3,(H,26,27,28,29)
InChIKeyXPBMQWIKUSXZQG-UHFFFAOYSA-N
MW406.49 g/mol
LogP1.64
Rot. Bonds6

About 3-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(propan-2-ylamino)methyl]-2H-pyridin-2-amine

3-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(propan-2-ylamino)methyl]-2H-pyridin-2-amine (PubChem CID 142788991) has the molecular formula C21H26N8O and a molecular weight of 406.49 g/mol. Its IUPAC name is 3-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(propan-2-ylamino)methyl]-2H-pyridin-2-amine.

Molecular Properties

Compound Name3-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(propan-2-ylamino)methyl]-2H-pyridin-2-amine
PubChem CID142788991
Molecular FormulaC21H26N8O
Molecular Weight406.49 g/mol
Exact Mass406.22
IUPAC Name3-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(propan-2-ylamino)methyl]-2H-pyridin-2-amine
SMILESCOc1ccc(C2(c3nc(C)nc4nc[nH]c34)C=C(CNC(C)C)C=NC2N)cn1
InChIInChI=1S/C21H26N8O/c1-12(2)23-8-14-7-21(20(22)25-9-14,15-5-6-16(30-4)24-10-15)18-17-19(27-11-26-17)29-13(3)28-18/h5-7,9-12,20,23H,8,22H2,1-4H3,(H,26,27,28,29)
InChIKeyXPBMQWIKUSXZQG-UHFFFAOYSA-N
XLogP1.64
TPSA126.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(propan-2-ylamino)methyl]-2H-pyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2H-pyridin-2-amine
CID 142788977
N-(6-methoxypyridin-1-ium-3-yl)-3-(2-methyl-7H-purin-6-yl)-5-[(propan-2-ylamino)methyl]pyridin-2-amine
CID 123314731
[(2S)-2-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]pyrrolidin-2-yl]methanol
CID 66599947
5-chloro-4-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)pyridin-2-amine
CID 142788955
3-(6-methoxy-3-pyridinyl)-3-(4-methyl-6-methylsulfanyl-1,3,5-triazin-2-yl)-2H-pyrazin-2-amine
CID 142788877
(1R)-1-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]-2,2-dimethylpropan-1-ol
CID 59548203
(3R)-1-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]pyrrolidin-3-ol
CID 59548314
6-methoxy-7H-purin-1-ium-2-amine
CID 173027672
6-methoxy-N-[(2-methyl-1H-imidazol-5-yl)methyl]pyridin-3-amine
CID 62741207
2-methyl-N-[(6-methylpyrazin-2-yl)methyl]-7H-purin-6-amine
CID 118317169
2-(6-methoxy-3-pyridinyl)-N-phenyl-7H-purin-6-amine
CID 117079759
N-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]pyridin-2-amine
CID 66600078

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(propan-2-ylamino)methyl]-2H-pyridin-2-amine?
The IUPAC name of 3-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(propan-2-ylamino)methyl]-2H-pyridin-2-amine (CID 142788991) is 3-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(propan-2-ylamino)methyl]-2H-pyridin-2-amine.
What is the SMILES notation for 3-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(propan-2-ylamino)methyl]-2H-pyridin-2-amine?
The canonical SMILES for 3-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(propan-2-ylamino)methyl]-2H-pyridin-2-amine is COc1ccc(C2(c3nc(C)nc4nc[nH]c34)C=C(CNC(C)C)C=NC2N)cn1.
What is the InChIKey of 3-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(propan-2-ylamino)methyl]-2H-pyridin-2-amine?
The InChIKey is XPBMQWIKUSXZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8O/c1-12(2)23-8-14-7-21(20(22)25-9-14,15-5-6-16(30-4)24-10-15)18-17-19(27-11-26-17)29-13(3)28-18/h5-7,9-12,20,23H,8,22H2,1-4H3,(H,26,27,28,29).
What are the key properties of 3-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(propan-2-ylamino)methyl]-2H-pyridin-2-amine?
3-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(propan-2-ylamino)methyl]-2H-pyridin-2-amine has a molecular weight of 406.49 g/mol, XLogP of 1.64, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(propan-2-ylamino)methyl]-2H-pyridin-2-amine is sourced from PubChem (CID 142788991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).