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

C22H29N5O3 — CID 58129935

IUPAC4-amino-2-(2-methoxyethoxy)-7-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOCCOc1nc(N)c2c(n1)N(Cc1ccc(CN3CCCCC3)cc1)C(=O)C2
InChIInChI=1S/C22H29N5O3/c1-29-11-12-30-22-24-20(23)18-13-19(28)27(21(18)25-22)15-17-7-5-16(6-8-17)14-26-9-3-2-4-10-26/h5-8H,2-4,9-15H2,1H3,(H2,23,24,25)
InChIKeyMDUIQTNZQHJKQA-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.16
Rot. Bonds8

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

4-amino-2-(2-methoxyethoxy)-7-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58129935) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 4-amino-2-(2-methoxyethoxy)-7-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-(2-methoxyethoxy)-7-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID58129935
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name4-amino-2-(2-methoxyethoxy)-7-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOCCOc1nc(N)c2c(n1)N(Cc1ccc(CN3CCCCC3)cc1)C(=O)C2
InChIInChI=1S/C22H29N5O3/c1-29-11-12-30-22-24-20(23)18-13-19(28)27(21(18)25-22)15-17-7-5-16(6-8-17)14-26-9-3-2-4-10-26/h5-8H,2-4,9-15H2,1H3,(H2,23,24,25)
InChIKeyMDUIQTNZQHJKQA-UHFFFAOYSA-N
XLogP2.16
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 9818270
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CID 10018576
2-(2-Methoxyethoxy)-6-(Methylamino)-9-(Phenylmethyl)-7h-Purin-8-One
CID 118704898
4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione
CID 46240836
6-Amino-9-benzyl-8-hydroxy-2-pentoxypurine
CID 9862192
6-Amino-9-benzyl-8-hydroxy-2-propoxypurine
CID 9882749
6-Amino-9-benzyl-2-ethoxy-8-hydroxypurine
CID 9903948
2-amino-4-chloro-7-[(2-fluoro-4-methylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 162767131
4-(4-{[3-(methoxymethyl)-1-pyrrolidinyl]carbonyl}-1-piperidinyl)-2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 24817309
4-[6-Amino-8-hydroxy-2-(2-methoxyethoxy)purin-9-ylmethyl]benzaldehyde
CID 16047240
2-amino-4-chloro-7-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 162767101
4-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-4-oxobutanoic acid
CID 139570534

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2-methoxyethoxy)-7-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-(2-methoxyethoxy)-7-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 58129935) is 4-amino-2-(2-methoxyethoxy)-7-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-(2-methoxyethoxy)-7-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-(2-methoxyethoxy)-7-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is COCCOc1nc(N)c2c(n1)N(Cc1ccc(CN3CCCCC3)cc1)C(=O)C2.
What is the InChIKey of 4-amino-2-(2-methoxyethoxy)-7-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is MDUIQTNZQHJKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-29-11-12-30-22-24-20(23)18-13-19(28)27(21(18)25-22)15-17-7-5-16(6-8-17)14-26-9-3-2-4-10-26/h5-8H,2-4,9-15H2,1H3,(H2,23,24,25).
What are the key properties of 4-amino-2-(2-methoxyethoxy)-7-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-(2-methoxyethoxy)-7-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 411.51 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2-methoxyethoxy)-7-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58129935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).