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

C21H22N8O2 — CID 59548379

IUPAC(3S)-1-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]pyrrolidin-3-ol
SMILESCOc1ccc(Nc2ncc(N3CC[C@H](O)C3)cc2-c2nc(C)nc3nc[nH]c23)cn1
InChIInChI=1S/C21H22N8O2/c1-12-26-18(19-21(27-12)25-11-24-19)16-7-14(29-6-5-15(30)10-29)9-23-20(16)28-13-3-4-17(31-2)22-8-13/h3-4,7-9,11,15,30H,5-6,10H2,1-2H3,(H,23,28)(H,24,25,26,27)/t15-/m0/s1
InChIKeyIMLFYVBAKGAECZ-HNNXBMFYSA-N
MW418.46 g/mol
LogP2.44
Rot. Bonds5

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

(3S)-1-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]pyrrolidin-3-ol (PubChem CID 59548379) has the molecular formula C21H22N8O2 and a molecular weight of 418.46 g/mol. Its IUPAC name is (3S)-1-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]pyrrolidin-3-ol
PubChem CID59548379
Molecular FormulaC21H22N8O2
Molecular Weight418.46 g/mol
Exact Mass418.19
IUPAC Name(3S)-1-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]pyrrolidin-3-ol
SMILESCOc1ccc(Nc2ncc(N3CC[C@H](O)C3)cc2-c2nc(C)nc3nc[nH]c23)cn1
InChIInChI=1S/C21H22N8O2/c1-12-26-18(19-21(27-12)25-11-24-19)16-7-14(29-6-5-15(30)10-29)9-23-20(16)28-13-3-4-17(31-2)22-8-13/h3-4,7-9,11,15,30H,5-6,10H2,1-2H3,(H,23,28)(H,24,25,26,27)/t15-/m0/s1
InChIKeyIMLFYVBAKGAECZ-HNNXBMFYSA-N
XLogP2.44
TPSA124.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]pyrrolidin-3-ol (CID 59548379) is (3S)-1-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]pyrrolidin-3-ol is COc1ccc(Nc2ncc(N3CC[C@H](O)C3)cc2-c2nc(C)nc3nc[nH]c23)cn1.
What is the InChIKey of (3S)-1-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]pyrrolidin-3-ol?
The InChIKey is IMLFYVBAKGAECZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22N8O2/c1-12-26-18(19-21(27-12)25-11-24-19)16-7-14(29-6-5-15(30)10-29)9-23-20(16)28-13-3-4-17(31-2)22-8-13/h3-4,7-9,11,15,30H,5-6,10H2,1-2H3,(H,23,28)(H,24,25,26,27)/t15-/m0/s1.
What are the key properties of (3S)-1-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]pyrrolidin-3-ol?
(3S)-1-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]pyrrolidin-3-ol has a molecular weight of 418.46 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]pyrrolidin-3-ol is sourced from PubChem (CID 59548379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).