ethane;1-[4-[3-methyl-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-[(3R)-1-methylpyrrolidin-3-yl]pyrazolo[4,5-d]pyrimidin-7-amine

C31H36N8O2 — CID 158383474

IUPACethane;1-[4-[3-methyl-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-[(3R)-1-methylpyrrolidin-3-yl]pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCC.Cc1cc(OCc2cnc(C)nc2)cc(Oc2ccc(-n3nc([C@@H]4CCN(C)C4)c4ncnc(N)c43)cc2)c1
InChIInChI=1S/C29H30N8O2.C2H6/c1-18-10-24(38-16-20-13-31-19(2)32-14-20)12-25(11-18)39-23-6-4-22(5-7-23)37-28-27(33-17-34-29(28)30)26(35-37)21-8-9-36(3)15-21;1-2/h4-7,10-14,17,21H,8-9,15-16H2,1-3H3,(H2,30,33,34);1-2H3/t21-;/m1./s1
InChIKeyGWBVAJFDKCPHDE-ZMBIFBSDSA-N
MW552.68 g/mol
LogP5.62
Rot. Bonds7

About ethane;1-[4-[3-methyl-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-[(3R)-1-methylpyrrolidin-3-yl]pyrazolo[4,5-d]pyrimidin-7-amine

ethane;1-[4-[3-methyl-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-[(3R)-1-methylpyrrolidin-3-yl]pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 158383474) has the molecular formula C31H36N8O2 and a molecular weight of 552.68 g/mol. Its IUPAC name is ethane;1-[4-[3-methyl-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-[(3R)-1-methylpyrrolidin-3-yl]pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Nameethane;1-[4-[3-methyl-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-[(3R)-1-methylpyrrolidin-3-yl]pyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID158383474
Molecular FormulaC31H36N8O2
Molecular Weight552.68 g/mol
Exact Mass552.30
IUPAC Nameethane;1-[4-[3-methyl-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-[(3R)-1-methylpyrrolidin-3-yl]pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCC.Cc1cc(OCc2cnc(C)nc2)cc(Oc2ccc(-n3nc([C@@H]4CCN(C)C4)c4ncnc(N)c43)cc2)c1
InChIInChI=1S/C29H30N8O2.C2H6/c1-18-10-24(38-16-20-13-31-19(2)32-14-20)12-25(11-18)39-23-6-4-22(5-7-23)37-28-27(33-17-34-29(28)30)26(35-37)21-8-9-36(3)15-21;1-2/h4-7,10-14,17,21H,8-9,15-16H2,1-3H3,(H2,30,33,34);1-2H3/t21-;/m1./s1
InChIKeyGWBVAJFDKCPHDE-ZMBIFBSDSA-N
XLogP5.62
TPSA117.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethane;1-[4-[3-methyl-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-[(3R)-1-methylpyrrolidin-3-yl]pyrazolo[4,5-d]pyrimidin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-[3-methyl-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-[(3R)-1-methylpyrrolidin-3-yl]pyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of ethane;1-[4-[3-methyl-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-[(3R)-1-methylpyrrolidin-3-yl]pyrazolo[4,5-d]pyrimidin-7-amine (CID 158383474) is ethane;1-[4-[3-methyl-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-[(3R)-1-methylpyrrolidin-3-yl]pyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for ethane;1-[4-[3-methyl-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-[(3R)-1-methylpyrrolidin-3-yl]pyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for ethane;1-[4-[3-methyl-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-[(3R)-1-methylpyrrolidin-3-yl]pyrazolo[4,5-d]pyrimidin-7-amine is CC.Cc1cc(OCc2cnc(C)nc2)cc(Oc2ccc(-n3nc([C@@H]4CCN(C)C4)c4ncnc(N)c43)cc2)c1.
What is the InChIKey of ethane;1-[4-[3-methyl-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-[(3R)-1-methylpyrrolidin-3-yl]pyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is GWBVAJFDKCPHDE-ZMBIFBSDSA-N. The full InChI is InChI=1S/C29H30N8O2.C2H6/c1-18-10-24(38-16-20-13-31-19(2)32-14-20)12-25(11-18)39-23-6-4-22(5-7-23)37-28-27(33-17-34-29(28)30)26(35-37)21-8-9-36(3)15-21;1-2/h4-7,10-14,17,21H,8-9,15-16H2,1-3H3,(H2,30,33,34);1-2H3/t21-;/m1./s1.
What are the key properties of ethane;1-[4-[3-methyl-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-[(3R)-1-methylpyrrolidin-3-yl]pyrazolo[4,5-d]pyrimidin-7-amine?
ethane;1-[4-[3-methyl-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-[(3R)-1-methylpyrrolidin-3-yl]pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 552.68 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[4-[3-methyl-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-[(3R)-1-methylpyrrolidin-3-yl]pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 158383474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).