2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-3-methyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile;hydrochloride

C21H24ClFN6O — CID 52942434

IUPAC2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-3-methyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile;hydrochloride
SMILESCl.Cn1cnc2cc(N3CCC[C@@](C)(N)C3)n(Cc3cc(F)ccc3C#N)c2c1=O
InChIInChI=1S/C21H23FN6O.ClH/c1-21(24)6-3-7-27(12-21)18-9-17-19(20(29)26(2)13-25-17)28(18)11-15-8-16(22)5-4-14(15)10-23;/h4-5,8-9,13H,3,6-7,11-12,24H2,1-2H3;1H/t21-;/m1./s1
InChIKeyOBHWTKJSWUHVHS-ZMBIFBSDSA-N
MW430.92 g/mol
LogP2.53
Rot. Bonds3

About 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-3-methyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile;hydrochloride

2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-3-methyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile;hydrochloride (PubChem CID 52942434) has the molecular formula C21H24ClFN6O and a molecular weight of 430.92 g/mol. Its IUPAC name is 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-3-methyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile;hydrochloride.

Molecular Properties

Compound Name2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-3-methyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile;hydrochloride
PubChem CID52942434
Molecular FormulaC21H24ClFN6O
Molecular Weight430.92 g/mol
Exact Mass430.17
IUPAC Name2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-3-methyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile;hydrochloride
SMILESCl.Cn1cnc2cc(N3CCC[C@@](C)(N)C3)n(Cc3cc(F)ccc3C#N)c2c1=O
InChIInChI=1S/C21H23FN6O.ClH/c1-21(24)6-3-7-27(12-21)18-9-17-19(20(29)26(2)13-25-17)28(18)11-15-8-16(22)5-4-14(15)10-23;/h4-5,8-9,13H,3,6-7,11-12,24H2,1-2H3;1H/t21-;/m1./s1
InChIKeyOBHWTKJSWUHVHS-ZMBIFBSDSA-N
XLogP2.53
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.92
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-3-methyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-3-methyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile;hydrochloride?
The IUPAC name of 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-3-methyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile;hydrochloride (CID 52942434) is 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-3-methyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile;hydrochloride.
What is the SMILES notation for 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-3-methyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile;hydrochloride?
The canonical SMILES for 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-3-methyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile;hydrochloride is Cl.Cn1cnc2cc(N3CCC[C@@](C)(N)C3)n(Cc3cc(F)ccc3C#N)c2c1=O.
What is the InChIKey of 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-3-methyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile;hydrochloride?
The InChIKey is OBHWTKJSWUHVHS-ZMBIFBSDSA-N. The full InChI is InChI=1S/C21H23FN6O.ClH/c1-21(24)6-3-7-27(12-21)18-9-17-19(20(29)26(2)13-25-17)28(18)11-15-8-16(22)5-4-14(15)10-23;/h4-5,8-9,13H,3,6-7,11-12,24H2,1-2H3;1H/t21-;/m1./s1.
What are the key properties of 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-3-methyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile;hydrochloride?
2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-3-methyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile;hydrochloride has a molecular weight of 430.92 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-3-methyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile;hydrochloride is sourced from PubChem (CID 52942434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).