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

C21H27N5O2 — CID 158193442

IUPAC2-(2-methoxyethylamino)-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOCCNc1ncc2c(n1)N(Cc1cccc(CN3CCCC3)c1)C(=O)C2
InChIInChI=1S/C21H27N5O2/c1-28-10-7-22-21-23-13-18-12-19(27)26(20(18)24-21)15-17-6-4-5-16(11-17)14-25-8-2-3-9-25/h4-6,11,13H,2-3,7-10,12,14-15H2,1H3,(H,22,23,24)
InChIKeySHLHYLMQHXYOBA-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.22
Rot. Bonds8

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

2-(2-methoxyethylamino)-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 158193442) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-(2-methoxyethylamino)-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-(2-methoxyethylamino)-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID158193442
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name2-(2-methoxyethylamino)-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOCCNc1ncc2c(n1)N(Cc1cccc(CN3CCCC3)c1)C(=O)C2
InChIInChI=1S/C21H27N5O2/c1-28-10-7-22-21-23-13-18-12-19(27)26(20(18)24-21)15-17-6-4-5-16(11-17)14-25-8-2-3-9-25/h4-6,11,13H,2-3,7-10,12,14-15H2,1H3,(H,22,23,24)
InChIKeySHLHYLMQHXYOBA-UHFFFAOYSA-N
XLogP2.22
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
6-(2-methoxyethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3H-pyrrolo[2,3-b]pyridin-2-one
CID 162118561
4-amino-2-(2-methoxyethylamino)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 91043801
2-(2-ethoxyethoxy)-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 149423008
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
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
1-(2-methoxyethyl)-4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolidin-2-one
CID 91832320
5-(4-benzylpiperazin-1-yl)-N-(2-methoxyethyl)-1,2,4-triazin-3-amine
CID 112943516
4-amino-2-[2-[ethoxy(methoxy)phosphoryl]ethylamino]-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
CID 162084027
4-amino-2-(2,2-dimethylpropylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
CID 149108631
4-amino-7-[(3-ethylphenyl)methyl]-2-(pentylamino)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 163985248

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethylamino)-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-(2-methoxyethylamino)-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 158193442) is 2-(2-methoxyethylamino)-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-(2-methoxyethylamino)-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-(2-methoxyethylamino)-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is COCCNc1ncc2c(n1)N(Cc1cccc(CN3CCCC3)c1)C(=O)C2.
What is the InChIKey of 2-(2-methoxyethylamino)-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is SHLHYLMQHXYOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-28-10-7-22-21-23-13-18-12-19(27)26(20(18)24-21)15-17-6-4-5-16(11-17)14-25-8-2-3-9-25/h4-6,11,13H,2-3,7-10,12,14-15H2,1H3,(H,22,23,24).
What are the key properties of 2-(2-methoxyethylamino)-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
2-(2-methoxyethylamino)-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 381.48 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethylamino)-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 158193442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).