(1S)-1-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]-2,2-dimethylpropan-1-ol

C22H25N7O2 — CID 59548181

IUPAC(1S)-1-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]-2,2-dimethylpropan-1-ol
SMILESCOc1ccc(Nc2ncc([C@@H](O)C(C)(C)C)cc2-c2nc(C)nc3nc[nH]c23)cn1
InChIInChI=1S/C22H25N7O2/c1-12-27-17(18-21(28-12)26-11-25-18)15-8-13(19(30)22(2,3)4)9-24-20(15)29-14-6-7-16(31-5)23-10-14/h6-11,19,30H,1-5H3,(H,24,29)(H,25,26,27,28)/t19-/m1/s1
InChIKeyXWMZQMMELKTFFV-LJQANCHMSA-N
MW419.49 g/mol
LogP3.95
Rot. Bonds5

About (1S)-1-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]-2,2-dimethylpropan-1-ol

(1S)-1-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]-2,2-dimethylpropan-1-ol (PubChem CID 59548181) has the molecular formula C22H25N7O2 and a molecular weight of 419.49 g/mol. Its IUPAC name is (1S)-1-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name(1S)-1-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]-2,2-dimethylpropan-1-ol
PubChem CID59548181
Molecular FormulaC22H25N7O2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Name(1S)-1-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]-2,2-dimethylpropan-1-ol
SMILESCOc1ccc(Nc2ncc([C@@H](O)C(C)(C)C)cc2-c2nc(C)nc3nc[nH]c23)cn1
InChIInChI=1S/C22H25N7O2/c1-12-27-17(18-21(28-12)26-11-25-18)15-8-13(19(30)22(2,3)4)9-24-20(15)29-14-6-7-16(31-5)23-10-14/h6-11,19,30H,1-5H3,(H,24,29)(H,25,26,27,28)/t19-/m1/s1
InChIKeyXWMZQMMELKTFFV-LJQANCHMSA-N
XLogP3.95
TPSA121.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]-2,2-dimethylpropan-1-ol?
The IUPAC name of (1S)-1-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]-2,2-dimethylpropan-1-ol (CID 59548181) is (1S)-1-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for (1S)-1-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]-2,2-dimethylpropan-1-ol?
The canonical SMILES for (1S)-1-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]-2,2-dimethylpropan-1-ol is COc1ccc(Nc2ncc([C@@H](O)C(C)(C)C)cc2-c2nc(C)nc3nc[nH]c23)cn1.
What is the InChIKey of (1S)-1-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]-2,2-dimethylpropan-1-ol?
The InChIKey is XWMZQMMELKTFFV-LJQANCHMSA-N. The full InChI is InChI=1S/C22H25N7O2/c1-12-27-17(18-21(28-12)26-11-25-18)15-8-13(19(30)22(2,3)4)9-24-20(15)29-14-6-7-16(31-5)23-10-14/h6-11,19,30H,1-5H3,(H,24,29)(H,25,26,27,28)/t19-/m1/s1.
What are the key properties of (1S)-1-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]-2,2-dimethylpropan-1-ol?
(1S)-1-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]-2,2-dimethylpropan-1-ol has a molecular weight of 419.49 g/mol, XLogP of 3.95, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 59548181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).