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

C22H24N8O2 — CID 59548338

IUPAC[(3S)-1-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]pyrrolidin-3-yl]methanol
SMILESCOc1ccc(Nc2ncc(N3CC[C@H](CO)C3)cc2-c2nc(C)nc3nc[nH]c23)cn1
InChIInChI=1S/C22H24N8O2/c1-13-27-19(20-22(28-13)26-12-25-20)17-7-16(30-6-5-14(10-30)11-31)9-24-21(17)29-15-3-4-18(32-2)23-8-15/h3-4,7-9,12,14,31H,5-6,10-11H2,1-2H3,(H,24,29)(H,25,26,27,28)/t14-/m0/s1
InChIKeyFQHNRVSIXRILKH-AWEZNQCLSA-N
MW432.49 g/mol
LogP2.69
Rot. Bonds6

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

[(3S)-1-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]pyrrolidin-3-yl]methanol (PubChem CID 59548338) has the molecular formula C22H24N8O2 and a molecular weight of 432.49 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-yl]methanol.

Molecular Properties

Compound Name[(3S)-1-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]pyrrolidin-3-yl]methanol
PubChem CID59548338
Molecular FormulaC22H24N8O2
Molecular Weight432.49 g/mol
Exact Mass432.20
IUPAC Name[(3S)-1-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]pyrrolidin-3-yl]methanol
SMILESCOc1ccc(Nc2ncc(N3CC[C@H](CO)C3)cc2-c2nc(C)nc3nc[nH]c23)cn1
InChIInChI=1S/C22H24N8O2/c1-13-27-19(20-22(28-13)26-12-25-20)17-7-16(30-6-5-14(10-30)11-31)9-24-21(17)29-15-3-4-18(32-2)23-8-15/h3-4,7-9,12,14,31H,5-6,10-11H2,1-2H3,(H,24,29)(H,25,26,27,28)/t14-/m0/s1
InChIKeyFQHNRVSIXRILKH-AWEZNQCLSA-N
XLogP2.69
TPSA124.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 52.69
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-yl]methanol?
The IUPAC name of [(3S)-1-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]pyrrolidin-3-yl]methanol (CID 59548338) is [(3S)-1-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]pyrrolidin-3-yl]methanol.
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-yl]methanol?
The canonical SMILES for [(3S)-1-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]pyrrolidin-3-yl]methanol is COc1ccc(Nc2ncc(N3CC[C@H](CO)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-yl]methanol?
The InChIKey is FQHNRVSIXRILKH-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H24N8O2/c1-13-27-19(20-22(28-13)26-12-25-20)17-7-16(30-6-5-14(10-30)11-31)9-24-21(17)29-15-3-4-18(32-2)23-8-15/h3-4,7-9,12,14,31H,5-6,10-11H2,1-2H3,(H,24,29)(H,25,26,27,28)/t14-/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-yl]methanol?
[(3S)-1-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]pyrrolidin-3-yl]methanol has a molecular weight of 432.49 g/mol, XLogP of 2.69, 6 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-yl]methanol is sourced from PubChem (CID 59548338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).