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

C20H24Cl2FN5O — CID 52949741

IUPAC6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-3-methylpyrrolo[3,2-d]pyrimidin-4-one;hydrochloride
SMILESCl.Cn1cnc2cc(N3CCC[C@@](C)(N)C3)n(Cc3cc(F)ccc3Cl)c2c1=O
InChIInChI=1S/C20H23ClFN5O.ClH/c1-20(23)6-3-7-26(11-20)17-9-16-18(19(28)25(2)12-24-16)27(17)10-13-8-14(22)4-5-15(13)21;/h4-5,8-9,12H,3,6-7,10-11,23H2,1-2H3;1H/t20-;/m1./s1
InChIKeyPTLFTQBDSOOAHO-VEIFNGETSA-N
MW440.35 g/mol
LogP3.32
Rot. Bonds3

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

6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-3-methylpyrrolo[3,2-d]pyrimidin-4-one;hydrochloride (PubChem CID 52949741) has the molecular formula C20H24Cl2FN5O and a molecular weight of 440.35 g/mol. Its IUPAC name is 6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-3-methylpyrrolo[3,2-d]pyrimidin-4-one;hydrochloride.

Molecular Properties

Compound Name6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-3-methylpyrrolo[3,2-d]pyrimidin-4-one;hydrochloride
PubChem CID52949741
Molecular FormulaC20H24Cl2FN5O
Molecular Weight440.35 g/mol
Exact Mass439.13
IUPAC Name6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-3-methylpyrrolo[3,2-d]pyrimidin-4-one;hydrochloride
SMILESCl.Cn1cnc2cc(N3CCC[C@@](C)(N)C3)n(Cc3cc(F)ccc3Cl)c2c1=O
InChIInChI=1S/C20H23ClFN5O.ClH/c1-20(23)6-3-7-26(11-20)17-9-16-18(19(28)25(2)12-24-16)27(17)10-13-8-14(22)4-5-15(13)21;/h4-5,8-9,12H,3,6-7,10-11,23H2,1-2H3;1H/t20-;/m1./s1
InChIKeyPTLFTQBDSOOAHO-VEIFNGETSA-N
XLogP3.32
TPSA69.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.35
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-3-methylpyrrolo[3,2-d]pyrimidin-4-one;hydrochloride?
The IUPAC name of 6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-3-methylpyrrolo[3,2-d]pyrimidin-4-one;hydrochloride (CID 52949741) is 6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)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-[(2-chloro-5-fluorophenyl)methyl]-3-methylpyrrolo[3,2-d]pyrimidin-4-one;hydrochloride?
The canonical SMILES for 6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-3-methylpyrrolo[3,2-d]pyrimidin-4-one;hydrochloride is Cl.Cn1cnc2cc(N3CCC[C@@](C)(N)C3)n(Cc3cc(F)ccc3Cl)c2c1=O.
What is the InChIKey of 6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-3-methylpyrrolo[3,2-d]pyrimidin-4-one;hydrochloride?
The InChIKey is PTLFTQBDSOOAHO-VEIFNGETSA-N. The full InChI is InChI=1S/C20H23ClFN5O.ClH/c1-20(23)6-3-7-26(11-20)17-9-16-18(19(28)25(2)12-24-16)27(17)10-13-8-14(22)4-5-15(13)21;/h4-5,8-9,12H,3,6-7,10-11,23H2,1-2H3;1H/t20-;/m1./s1.
What are the key properties of 6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-3-methylpyrrolo[3,2-d]pyrimidin-4-one;hydrochloride?
6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-3-methylpyrrolo[3,2-d]pyrimidin-4-one;hydrochloride has a molecular weight of 440.35 g/mol, XLogP of 3.32, 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-[(2-chloro-5-fluorophenyl)methyl]-3-methylpyrrolo[3,2-d]pyrimidin-4-one;hydrochloride is sourced from PubChem (CID 52949741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).