4-amino-7-[(3-ethylphenyl)methyl]-2-(pentylamino)-5H-pyrrolo[2,3-d]pyrimidin-6-one

C20H27N5O — CID 163985248

IUPAC4-amino-7-[(3-ethylphenyl)methyl]-2-(pentylamino)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCCNc1nc(N)c2c(n1)N(Cc1cccc(CC)c1)C(=O)C2
InChIInChI=1S/C20H27N5O/c1-3-5-6-10-22-20-23-18(21)16-12-17(26)25(19(16)24-20)13-15-9-7-8-14(4-2)11-15/h7-9,11H,3-6,10,12-13H2,1-2H3,(H3,21,22,23,24)
InChIKeyANMAEJCJEWHGRM-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.31
Rot. Bonds8

About 4-amino-7-[(3-ethylphenyl)methyl]-2-(pentylamino)-5H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-7-[(3-ethylphenyl)methyl]-2-(pentylamino)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 163985248) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is 4-amino-7-[(3-ethylphenyl)methyl]-2-(pentylamino)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-7-[(3-ethylphenyl)methyl]-2-(pentylamino)-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID163985248
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name4-amino-7-[(3-ethylphenyl)methyl]-2-(pentylamino)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCCNc1nc(N)c2c(n1)N(Cc1cccc(CC)c1)C(=O)C2
InChIInChI=1S/C20H27N5O/c1-3-5-6-10-22-20-23-18(21)16-12-17(26)25(19(16)24-20)13-15-9-7-8-14(4-2)11-15/h7-9,11H,3-6,10,12-13H2,1-2H3,(H3,21,22,23,24)
InChIKeyANMAEJCJEWHGRM-UHFFFAOYSA-N
XLogP3.31
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-(butylamino)-7-[(3-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;tris(4-amino-2-(butylamino)-7-[(4-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one);bis(4-amino-2-(butylamino)-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one);azane;8-bromo-2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine
CID 163693205
4-amino-7-[(3-ethylphenyl)methyl]-2-(1H-pyrazol-5-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 159255276
7-benzyl-2-N-butyl-6-methylidene-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 163584990
2-(butylamino)-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 158193443
4-amino-2-(butylamino)-7-[4-(4-tert-butylpiperazin-1-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58291012
4-amino-2-butyl-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58129991
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-7-[[3-(hydroxymethyl)phenyl]methyl]-2-pyrazol-1-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 147979907
4-amino-2-(butylamino)-7-[4-(oxan-3-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58497574
4-amino-2-(butylamino)-7-[3-(2,2-dimethyloxan-4-yl)propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58497544
4-amino-2-(butylamino)-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
CID 157094266
4-amino-7-[[3-(1-methoxyethenyl)phenyl]methyl]-2-pyrazol-1-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 159951330

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[(3-ethylphenyl)methyl]-2-(pentylamino)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-7-[(3-ethylphenyl)methyl]-2-(pentylamino)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 163985248) is 4-amino-7-[(3-ethylphenyl)methyl]-2-(pentylamino)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-7-[(3-ethylphenyl)methyl]-2-(pentylamino)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-7-[(3-ethylphenyl)methyl]-2-(pentylamino)-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCCCCNc1nc(N)c2c(n1)N(Cc1cccc(CC)c1)C(=O)C2.
What is the InChIKey of 4-amino-7-[(3-ethylphenyl)methyl]-2-(pentylamino)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is ANMAEJCJEWHGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c1-3-5-6-10-22-20-23-18(21)16-12-17(26)25(19(16)24-20)13-15-9-7-8-14(4-2)11-15/h7-9,11H,3-6,10,12-13H2,1-2H3,(H3,21,22,23,24).
What are the key properties of 4-amino-7-[(3-ethylphenyl)methyl]-2-(pentylamino)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-7-[(3-ethylphenyl)methyl]-2-(pentylamino)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 353.47 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-[(3-ethylphenyl)methyl]-2-(pentylamino)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 163985248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).