4-amino-2-(2-methoxyethoxy)-7-[[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C23H31N5O4 — CID 58130067

IUPAC4-amino-2-(2-methoxyethoxy)-7-[[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOCCOc1nc(N)c2c(n1)N(Cc1ccc(CN3CCC(OC)CC3)cc1)C(=O)C2
InChIInChI=1S/C23H31N5O4/c1-30-11-12-32-23-25-21(24)19-13-20(29)28(22(19)26-23)15-17-5-3-16(4-6-17)14-27-9-7-18(31-2)8-10-27/h3-6,18H,7-15H2,1-2H3,(H2,24,25,26)
InChIKeyMZEFXTIVBFDSNP-UHFFFAOYSA-N
MW441.53 g/mol
LogP1.78
Rot. Bonds9

About 4-amino-2-(2-methoxyethoxy)-7-[[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-2-(2-methoxyethoxy)-7-[[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58130067) has the molecular formula C23H31N5O4 and a molecular weight of 441.53 g/mol. Its IUPAC name is 4-amino-2-(2-methoxyethoxy)-7-[[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-(2-methoxyethoxy)-7-[[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID58130067
Molecular FormulaC23H31N5O4
Molecular Weight441.53 g/mol
Exact Mass441.24
IUPAC Name4-amino-2-(2-methoxyethoxy)-7-[[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOCCOc1nc(N)c2c(n1)N(Cc1ccc(CN3CCC(OC)CC3)cc1)C(=O)C2
InChIInChI=1S/C23H31N5O4/c1-30-11-12-32-23-25-21(24)19-13-20(29)28(22(19)26-23)15-17-5-3-16(4-6-17)14-27-9-7-18(31-2)8-10-27/h3-6,18H,7-15H2,1-2H3,(H2,24,25,26)
InChIKeyMZEFXTIVBFDSNP-UHFFFAOYSA-N
XLogP1.78
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-amino-7-[[4-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58130057
4-amino-7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58129977
4-amino-2-(2-methoxyethoxy)-7-[[4-[[2-methoxyethyl(propyl)amino]methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58129987
4-amino-2-butoxy-7-[[4-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58234497
4-amino-2-butoxy-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrido[2,3-d]pyrimidine-6,7-dione;4-amino-2-(2-methoxyethoxy)-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrido[2,3-d]pyrimidine-6,7-dione
CID 163936118
4-amino-2-butoxy-7-[6-(1-ethylpiperidin-4-yl)hexyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58306131
4-amino-2-butoxy-7-[(1-ethylpiperidin-4-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58306156
6-(2-methoxyethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3H-pyrrolo[2,3-b]pyridin-2-one
CID 162118561
4-amino-2-butoxy-8-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrido[2,3-d]pyrimidine-6,7-dione;methane
CID 159239678
4-amino-2-butoxy-7-[2-(1-propylpiperidin-4-yl)ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58306089
4-amino-2-butoxy-7-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-7-methylidene-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidine-6,7-dione;4-amino-2-(butylamino)-7-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-7-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-6-one;methane
CID 158859979
4-amino-2-butoxy-6-methylidene-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-7-one;4-amino-2-(2-methoxyethoxy)-6-methylidene-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrido[2,3-d]pyrimidin-7-one;2-butoxy-8-[[3-[(2,5-dimethylpyrrolidin-1-yl)methyl]phenyl]methyl]-6-methylidene-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;2-butoxy-6-methylidene-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;2-butoxy-6-methylidene-8-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine
CID 157096129

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2-methoxyethoxy)-7-[[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-(2-methoxyethoxy)-7-[[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 58130067) is 4-amino-2-(2-methoxyethoxy)-7-[[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-(2-methoxyethoxy)-7-[[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-(2-methoxyethoxy)-7-[[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is COCCOc1nc(N)c2c(n1)N(Cc1ccc(CN3CCC(OC)CC3)cc1)C(=O)C2.
What is the InChIKey of 4-amino-2-(2-methoxyethoxy)-7-[[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is MZEFXTIVBFDSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O4/c1-30-11-12-32-23-25-21(24)19-13-20(29)28(22(19)26-23)15-17-5-3-16(4-6-17)14-27-9-7-18(31-2)8-10-27/h3-6,18H,7-15H2,1-2H3,(H2,24,25,26).
What are the key properties of 4-amino-2-(2-methoxyethoxy)-7-[[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-(2-methoxyethoxy)-7-[[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 441.53 g/mol, XLogP of 1.78, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2-methoxyethoxy)-7-[[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58130067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).