[(3R)-1-[[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methyl]pyrrolidin-3-yl]methanol

C21H26N8O2 — CID 59548256

IUPAC[(3R)-1-[[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methyl]pyrrolidin-3-yl]methanol
SMILESCOc1ccc(Nc2ncc(CN3CC[C@@H](CO)C3)cc2-c2nc(C)nc(N)n2)cn1
InChIInChI=1S/C21H26N8O2/c1-13-25-20(28-21(22)26-13)17-7-15(11-29-6-5-14(10-29)12-30)8-24-19(17)27-16-3-4-18(31-2)23-9-16/h3-4,7-9,14,30H,5-6,10-12H2,1-2H3,(H,24,27)(H2,22,25,26,28)/t14-/m1/s1
InChIKeyNOEYFOUOAVCIAX-CQSZACIVSA-N
MW422.49 g/mol
LogP1.79
Rot. Bonds7

About [(3R)-1-[[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methyl]pyrrolidin-3-yl]methanol

[(3R)-1-[[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methyl]pyrrolidin-3-yl]methanol (PubChem CID 59548256) has the molecular formula C21H26N8O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is [(3R)-1-[[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R)-1-[[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methyl]pyrrolidin-3-yl]methanol
PubChem CID59548256
Molecular FormulaC21H26N8O2
Molecular Weight422.49 g/mol
Exact Mass422.22
IUPAC Name[(3R)-1-[[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methyl]pyrrolidin-3-yl]methanol
SMILESCOc1ccc(Nc2ncc(CN3CC[C@@H](CO)C3)cc2-c2nc(C)nc(N)n2)cn1
InChIInChI=1S/C21H26N8O2/c1-13-25-20(28-21(22)26-13)17-7-15(11-29-6-5-14(10-29)12-30)8-24-19(17)27-16-3-4-18(31-2)23-9-16/h3-4,7-9,14,30H,5-6,10-12H2,1-2H3,(H,24,27)(H2,22,25,26,28)/t14-/m1/s1
InChIKeyNOEYFOUOAVCIAX-CQSZACIVSA-N
XLogP1.79
TPSA135.20 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R)-1-[[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methyl]pyrrolidin-3-yl]methanol (CID 59548256) is [(3R)-1-[[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R)-1-[[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R)-1-[[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methyl]pyrrolidin-3-yl]methanol is COc1ccc(Nc2ncc(CN3CC[C@@H](CO)C3)cc2-c2nc(C)nc(N)n2)cn1.
What is the InChIKey of [(3R)-1-[[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methyl]pyrrolidin-3-yl]methanol?
The InChIKey is NOEYFOUOAVCIAX-CQSZACIVSA-N. The full InChI is InChI=1S/C21H26N8O2/c1-13-25-20(28-21(22)26-13)17-7-15(11-29-6-5-14(10-29)12-30)8-24-19(17)27-16-3-4-18(31-2)23-9-16/h3-4,7-9,14,30H,5-6,10-12H2,1-2H3,(H,24,27)(H2,22,25,26,28)/t14-/m1/s1.
What are the key properties of [(3R)-1-[[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methyl]pyrrolidin-3-yl]methanol?
[(3R)-1-[[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methyl]pyrrolidin-3-yl]methanol has a molecular weight of 422.49 g/mol, XLogP of 1.79, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 59548256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).