7-[(3-methoxyphenyl)methyl]-4-methyl-2-piperidin-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;dihydrochloride

C20H26Cl2N4O2 — CID 167995610

IUPAC7-[(3-methoxyphenyl)methyl]-4-methyl-2-piperidin-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;dihydrochloride
SMILESCOc1cccc(CN2C(=O)Cc3c(C)nc(C4CCCNC4)nc32)c1.Cl.Cl
InChIInChI=1S/C20H24N4O2.2ClH/c1-13-17-10-18(25)24(12-14-5-3-7-16(9-14)26-2)20(17)23-19(22-13)15-6-4-8-21-11-15;;/h3,5,7,9,15,21H,4,6,8,10-12H2,1-2H3;2*1H
InChIKeyLBKHGUIUHWWYKN-UHFFFAOYSA-N
MW425.36 g/mol
LogP3.19
Rot. Bonds4

About 7-[(3-methoxyphenyl)methyl]-4-methyl-2-piperidin-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;dihydrochloride

7-[(3-methoxyphenyl)methyl]-4-methyl-2-piperidin-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;dihydrochloride (PubChem CID 167995610) has the molecular formula C20H26Cl2N4O2 and a molecular weight of 425.36 g/mol. Its IUPAC name is 7-[(3-methoxyphenyl)methyl]-4-methyl-2-piperidin-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;dihydrochloride.

Molecular Properties

Compound Name7-[(3-methoxyphenyl)methyl]-4-methyl-2-piperidin-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;dihydrochloride
PubChem CID167995610
Molecular FormulaC20H26Cl2N4O2
Molecular Weight425.36 g/mol
Exact Mass424.14
IUPAC Name7-[(3-methoxyphenyl)methyl]-4-methyl-2-piperidin-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;dihydrochloride
SMILESCOc1cccc(CN2C(=O)Cc3c(C)nc(C4CCCNC4)nc32)c1.Cl.Cl
InChIInChI=1S/C20H24N4O2.2ClH/c1-13-17-10-18(25)24(12-14-5-3-7-16(9-14)26-2)20(17)23-19(22-13)15-6-4-8-21-11-15;;/h3,5,7,9,15,21H,4,6,8,10-12H2,1-2H3;2*1H
InChIKeyLBKHGUIUHWWYKN-UHFFFAOYSA-N
XLogP3.19
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-[(4-methoxyphenyl)methyl]-4-methyl-2-[(3R)-piperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 124954625
7-[(3-methoxyphenyl)methyl]-4-methyl-2-[1-(oxan-4-yl)piperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261859
7-[(3-methoxyphenyl)methyl]-4-methyl-2-(1-propanoylpiperidin-2-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261597
8-[(3-fluorophenyl)methyl]-4-methyl-2-[(3S)-pyrrolidin-3-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 125019326
4-methyl-8-(3-phenylpropyl)-2-[(3S)-piperidin-3-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 124953697
2-[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92631509
2-[(3-methoxyphenyl)methyl]-4,6-dimethyl-5-piperidin-3-ylpyrimidine
CID 115069993
8-[2-(4-fluorophenyl)ethyl]-4-methyl-2-[(3S)-piperidin-3-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 124979409
4-methyl-8-[2-(3-methylphenyl)ethyl]-2-pyrrolidin-3-yl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 110085460
7-[(4-methoxyphenyl)methyl]-4-methyl-2-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261677
2-[1-(cyclopentanecarbonyl)piperidin-2-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261627
3-[3-[2-(3-methoxyphenyl)ethyl]imidazol-4-yl]piperidine
CID 107854548

Frequently Asked Questions

What is the IUPAC name of 7-[(3-methoxyphenyl)methyl]-4-methyl-2-piperidin-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;dihydrochloride?
The IUPAC name of 7-[(3-methoxyphenyl)methyl]-4-methyl-2-piperidin-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;dihydrochloride (CID 167995610) is 7-[(3-methoxyphenyl)methyl]-4-methyl-2-piperidin-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;dihydrochloride.
What is the SMILES notation for 7-[(3-methoxyphenyl)methyl]-4-methyl-2-piperidin-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;dihydrochloride?
The canonical SMILES for 7-[(3-methoxyphenyl)methyl]-4-methyl-2-piperidin-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;dihydrochloride is COc1cccc(CN2C(=O)Cc3c(C)nc(C4CCCNC4)nc32)c1.Cl.Cl.
What is the InChIKey of 7-[(3-methoxyphenyl)methyl]-4-methyl-2-piperidin-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;dihydrochloride?
The InChIKey is LBKHGUIUHWWYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2.2ClH/c1-13-17-10-18(25)24(12-14-5-3-7-16(9-14)26-2)20(17)23-19(22-13)15-6-4-8-21-11-15;;/h3,5,7,9,15,21H,4,6,8,10-12H2,1-2H3;2*1H.
What are the key properties of 7-[(3-methoxyphenyl)methyl]-4-methyl-2-piperidin-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;dihydrochloride?
7-[(3-methoxyphenyl)methyl]-4-methyl-2-piperidin-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;dihydrochloride has a molecular weight of 425.36 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-methoxyphenyl)methyl]-4-methyl-2-piperidin-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;dihydrochloride is sourced from PubChem (CID 167995610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).