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

C22H28N4O3 — CID 149423008

IUPAC2-(2-ethoxyethoxy)-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCOCCOc1ncc2c(n1)N(Cc1ccc(CN3CCCC3)cc1)C(=O)C2
InChIInChI=1S/C22H28N4O3/c1-2-28-11-12-29-22-23-14-19-13-20(27)26(21(19)24-22)16-18-7-5-17(6-8-18)15-25-9-3-4-10-25/h5-8,14H,2-4,9-13,15-16H2,1H3
InChIKeyYTNWYFQPNXBEHI-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.58
Rot. Bonds9

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

2-(2-ethoxyethoxy)-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 149423008) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-(2-ethoxyethoxy)-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-(2-ethoxyethoxy)-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID149423008
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name2-(2-ethoxyethoxy)-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCOCCOc1ncc2c(n1)N(Cc1ccc(CN3CCCC3)cc1)C(=O)C2
InChIInChI=1S/C22H28N4O3/c1-2-28-11-12-29-22-23-14-19-13-20(27)26(21(19)24-22)16-18-7-5-17(6-8-18)15-25-9-3-4-10-25/h5-8,14H,2-4,9-13,15-16H2,1H3
InChIKeyYTNWYFQPNXBEHI-UHFFFAOYSA-N
XLogP2.58
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(2-methoxyethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3H-pyrrolo[2,3-b]pyridin-2-one
CID 162118561
deuterio(iodo)methane;2-(2-methoxyethoxy)-4-N-[[4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]pyrimidine-4,5-diamine;2-(2-methoxyethoxy)-7-[[4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 160597875
2-(2-methoxyethylamino)-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 158193442
4-amino-2-butoxy-7-[[4-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58234497
2-(butylamino)-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 158193443
2-butylsulfanyl-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 149411116
4-amino-2-(2-methoxyethoxy)-7-[[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58130067
5-[[4-(azetidin-1-ylmethyl)phenyl]methyl]-7-(2-methoxyethoxy)-2,4-dihydro-1H-pyrimido[4,5-d][1,3,6]oxadiazepine;molecular hydrogen
CID 142346069
2-butoxy-6-methyl-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine
CID 174979065
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-7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58129977
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

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethoxy)-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-(2-ethoxyethoxy)-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 149423008) is 2-(2-ethoxyethoxy)-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-(2-ethoxyethoxy)-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-(2-ethoxyethoxy)-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCOCCOc1ncc2c(n1)N(Cc1ccc(CN3CCCC3)cc1)C(=O)C2.
What is the InChIKey of 2-(2-ethoxyethoxy)-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is YTNWYFQPNXBEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-2-28-11-12-29-22-23-14-19-13-20(27)26(21(19)24-22)16-18-7-5-17(6-8-18)15-25-9-3-4-10-25/h5-8,14H,2-4,9-13,15-16H2,1H3.
What are the key properties of 2-(2-ethoxyethoxy)-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
2-(2-ethoxyethoxy)-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 396.49 g/mol, XLogP of 2.58, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethoxy)-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 149423008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).