6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(5-fluoro-2-methylphenyl)methyl]-3-methylpyrrolo[3,2-d]pyrimidin-4-one;hydrochloride

C21H27ClFN5O — CID 50925422

IUPAC6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(5-fluoro-2-methylphenyl)methyl]-3-methylpyrrolo[3,2-d]pyrimidin-4-one;hydrochloride
SMILESCc1ccc(F)cc1Cn1c(N2CCC[C@@](C)(N)C2)cc2ncn(C)c(=O)c21.Cl
InChIInChI=1S/C21H26FN5O.ClH/c1-14-5-6-16(22)9-15(14)11-27-18(26-8-4-7-21(2,23)12-26)10-17-19(27)20(28)25(3)13-24-17;/h5-6,9-10,13H,4,7-8,11-12,23H2,1-3H3;1H/t21-;/m1./s1
InChIKeyQYFPABITTUFHKR-ZMBIFBSDSA-N
MW419.93 g/mol
LogP2.97
Rot. Bonds3

About 6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(5-fluoro-2-methylphenyl)methyl]-3-methylpyrrolo[3,2-d]pyrimidin-4-one;hydrochloride

6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(5-fluoro-2-methylphenyl)methyl]-3-methylpyrrolo[3,2-d]pyrimidin-4-one;hydrochloride (PubChem CID 50925422) has the molecular formula C21H27ClFN5O and a molecular weight of 419.93 g/mol. Its IUPAC name is 6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(5-fluoro-2-methylphenyl)methyl]-3-methylpyrrolo[3,2-d]pyrimidin-4-one;hydrochloride.

Molecular Properties

Compound Name6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(5-fluoro-2-methylphenyl)methyl]-3-methylpyrrolo[3,2-d]pyrimidin-4-one;hydrochloride
PubChem CID50925422
Molecular FormulaC21H27ClFN5O
Molecular Weight419.93 g/mol
Exact Mass419.19
IUPAC Name6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(5-fluoro-2-methylphenyl)methyl]-3-methylpyrrolo[3,2-d]pyrimidin-4-one;hydrochloride
SMILESCc1ccc(F)cc1Cn1c(N2CCC[C@@](C)(N)C2)cc2ncn(C)c(=O)c21.Cl
InChIInChI=1S/C21H26FN5O.ClH/c1-14-5-6-16(22)9-15(14)11-27-18(26-8-4-7-21(2,23)12-26)10-17-19(27)20(28)25(3)13-24-17;/h5-6,9-10,13H,4,7-8,11-12,23H2,1-3H3;1H/t21-;/m1./s1
InChIKeyQYFPABITTUFHKR-ZMBIFBSDSA-N
XLogP2.97
TPSA69.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(5-fluoro-2-methylphenyl)methyl]-3-methylpyrrolo[3,2-d]pyrimidin-4-one;hydrochloride?
The IUPAC name of 6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(5-fluoro-2-methylphenyl)methyl]-3-methylpyrrolo[3,2-d]pyrimidin-4-one;hydrochloride (CID 50925422) is 6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(5-fluoro-2-methylphenyl)methyl]-3-methylpyrrolo[3,2-d]pyrimidin-4-one;hydrochloride.
What is the SMILES notation for 6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(5-fluoro-2-methylphenyl)methyl]-3-methylpyrrolo[3,2-d]pyrimidin-4-one;hydrochloride?
The canonical SMILES for 6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(5-fluoro-2-methylphenyl)methyl]-3-methylpyrrolo[3,2-d]pyrimidin-4-one;hydrochloride is Cc1ccc(F)cc1Cn1c(N2CCC[C@@](C)(N)C2)cc2ncn(C)c(=O)c21.Cl.
What is the InChIKey of 6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(5-fluoro-2-methylphenyl)methyl]-3-methylpyrrolo[3,2-d]pyrimidin-4-one;hydrochloride?
The InChIKey is QYFPABITTUFHKR-ZMBIFBSDSA-N. The full InChI is InChI=1S/C21H26FN5O.ClH/c1-14-5-6-16(22)9-15(14)11-27-18(26-8-4-7-21(2,23)12-26)10-17-19(27)20(28)25(3)13-24-17;/h5-6,9-10,13H,4,7-8,11-12,23H2,1-3H3;1H/t21-;/m1./s1.
What are the key properties of 6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(5-fluoro-2-methylphenyl)methyl]-3-methylpyrrolo[3,2-d]pyrimidin-4-one;hydrochloride?
6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(5-fluoro-2-methylphenyl)methyl]-3-methylpyrrolo[3,2-d]pyrimidin-4-one;hydrochloride has a molecular weight of 419.93 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(5-fluoro-2-methylphenyl)methyl]-3-methylpyrrolo[3,2-d]pyrimidin-4-one;hydrochloride is sourced from PubChem (CID 50925422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).