2-[(2R)-1-(2-methoxyacetyl)piperidin-2-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one

C23H28N4O4 — CID 92629478

IUPAC2-[(2R)-1-(2-methoxyacetyl)piperidin-2-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOCC(=O)N1CCCC[C@@H]1c1nc(C)c2c(n1)N(Cc1ccc(OC)cc1)C(=O)C2
InChIInChI=1S/C23H28N4O4/c1-15-18-12-20(28)27(13-16-7-9-17(31-3)10-8-16)23(18)25-22(24-15)19-6-4-5-11-26(19)21(29)14-30-2/h7-10,19H,4-6,11-14H2,1-3H3/t19-/m1/s1
InChIKeyOKKXZQIREAMKIT-LJQANCHMSA-N
MW424.50 g/mol
LogP2.58
Rot. Bonds6

About 2-[(2R)-1-(2-methoxyacetyl)piperidin-2-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one

2-[(2R)-1-(2-methoxyacetyl)piperidin-2-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 92629478) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-[(2R)-1-(2-methoxyacetyl)piperidin-2-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2R)-1-(2-methoxyacetyl)piperidin-2-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID92629478
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name2-[(2R)-1-(2-methoxyacetyl)piperidin-2-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOCC(=O)N1CCCC[C@@H]1c1nc(C)c2c(n1)N(Cc1ccc(OC)cc1)C(=O)C2
InChIInChI=1S/C23H28N4O4/c1-15-18-12-20(28)27(13-16-7-9-17(31-3)10-8-16)23(18)25-22(24-15)19-6-4-5-11-26(19)21(29)14-30-2/h7-10,19H,4-6,11-14H2,1-3H3/t19-/m1/s1
InChIKeyOKKXZQIREAMKIT-LJQANCHMSA-N
XLogP2.58
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(cyclopentanecarbonyl)piperidin-2-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261627
2-[1-(2-cyclopentylacetyl)pyrrolidin-2-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261719
7-[(4-methoxyphenyl)methyl]-4-methyl-2-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261677
N-[2-[2-[7-[(4-methoxyphenyl)methyl]-4-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 110261737
7-[(3-methoxyphenyl)methyl]-4-methyl-2-(1-propanoylpiperidin-2-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261597
7-[(4-methoxyphenyl)methyl]-4-methyl-2-[(2S)-1-(pyrazine-2-carbonyl)pyrrolidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92629586
N-[2-[(2R)-2-[7-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 92629514
7-[(4-fluorophenyl)methyl]-4-methyl-2-[(2S)-1-(2-methylpropanoyl)piperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 95831930
2-[(3S)-1-(cyclopentanecarbonyl)piperidin-3-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92631239
7-[(3-fluorophenyl)methyl]-4-methyl-2-[(2R)-1-propanoylpiperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 95831960
2-[(3S)-1-(2-methoxyacetyl)piperidin-3-yl]-8-[(4-methoxyphenyl)methyl]-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 92630187
N-[2-[(2R)-2-(7-benzyl-4-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 92630611

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-(2-methoxyacetyl)piperidin-2-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-[(2R)-1-(2-methoxyacetyl)piperidin-2-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 92629478) is 2-[(2R)-1-(2-methoxyacetyl)piperidin-2-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-[(2R)-1-(2-methoxyacetyl)piperidin-2-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-[(2R)-1-(2-methoxyacetyl)piperidin-2-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one is COCC(=O)N1CCCC[C@@H]1c1nc(C)c2c(n1)N(Cc1ccc(OC)cc1)C(=O)C2.
What is the InChIKey of 2-[(2R)-1-(2-methoxyacetyl)piperidin-2-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is OKKXZQIREAMKIT-LJQANCHMSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-15-18-12-20(28)27(13-16-7-9-17(31-3)10-8-16)23(18)25-22(24-15)19-6-4-5-11-26(19)21(29)14-30-2/h7-10,19H,4-6,11-14H2,1-3H3/t19-/m1/s1.
What are the key properties of 2-[(2R)-1-(2-methoxyacetyl)piperidin-2-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
2-[(2R)-1-(2-methoxyacetyl)piperidin-2-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 424.50 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-(2-methoxyacetyl)piperidin-2-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 92629478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).