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

C22H29N5O — CID 158193443

IUPAC2-(butylamino)-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCNc1ncc2c(n1)N(Cc1cccc(CN3CCCC3)c1)C(=O)C2
InChIInChI=1S/C22H29N5O/c1-2-3-9-23-22-24-14-19-13-20(28)27(21(19)25-22)16-18-8-6-7-17(12-18)15-26-10-4-5-11-26/h6-8,12,14H,2-5,9-11,13,15-16H2,1H3,(H,23,24,25)
InChIKeyGXHXLLVSEBZBFN-UHFFFAOYSA-N
MW379.51 g/mol
LogP3.37
Rot. Bonds8

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

2-(butylamino)-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 158193443) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is 2-(butylamino)-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-(butylamino)-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID158193443
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name2-(butylamino)-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCNc1ncc2c(n1)N(Cc1cccc(CN3CCCC3)c1)C(=O)C2
InChIInChI=1S/C22H29N5O/c1-2-3-9-23-22-24-14-19-13-20(28)27(21(19)25-22)16-18-8-6-7-17(12-18)15-26-10-4-5-11-26/h6-8,12,14H,2-5,9-11,13,15-16H2,1H3,(H,23,24,25)
InChIKeyGXHXLLVSEBZBFN-UHFFFAOYSA-N
XLogP3.37
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyethylamino)-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 158193442
2-butylsulfanyl-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 149411116
4-amino-7-[(3-ethylphenyl)methyl]-2-(pentylamino)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 163985248
5-amino-7-(butylamino)-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,4-dihydro-1,6-naphthyridin-3-one
CID 58278123
4-amino-2-(butylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione
CID 46240841
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
N-butyl-2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine
CID 126585768
6-(2-methoxyethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3H-pyrrolo[2,3-b]pyridin-2-one
CID 162118561
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
5-[(4-aminocyclohexyl)methyl]-3-(butylamino)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one
CID 134163777
2-(butylamino)-7-cyclopentyl-9-[(3-methoxyphenyl)methyl]purin-8-one
CID 178100225
N-butyl-3-(morpholin-4-ylmethyl)aniline
CID 174541370

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-(butylamino)-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 158193443) is 2-(butylamino)-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-(butylamino)-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-(butylamino)-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCCCNc1ncc2c(n1)N(Cc1cccc(CN3CCCC3)c1)C(=O)C2.
What is the InChIKey of 2-(butylamino)-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is GXHXLLVSEBZBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O/c1-2-3-9-23-22-24-14-19-13-20(28)27(21(19)25-22)16-18-8-6-7-17(12-18)15-26-10-4-5-11-26/h6-8,12,14H,2-5,9-11,13,15-16H2,1H3,(H,23,24,25).
What are the key properties of 2-(butylamino)-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
2-(butylamino)-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 379.51 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 158193443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).