N-[2-[[6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide

C24H25N5O2 — CID 59128368

IUPACN-[2-[[6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(COc3cccc(C)c3)cc12
InChIInChI=1S/C24H25N5O2/c1-16-7-6-10-20(13-16)31-15-19-14-21-23(26-12-11-25-17(2)30)28-22(29-24(21)27-19)18-8-4-3-5-9-18/h3-10,13-14H,11-12,15H2,1-2H3,(H,25,30)(H2,26,27,28,29)
InChIKeyJLUUCNZBVUHNKB-UHFFFAOYSA-N
MW415.50 g/mol
LogP4.06
Rot. Bonds8

About N-[2-[[6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide

N-[2-[[6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 59128368) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is N-[2-[[6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
PubChem CID59128368
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC NameN-[2-[[6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(COc3cccc(C)c3)cc12
InChIInChI=1S/C24H25N5O2/c1-16-7-6-10-20(13-16)31-15-19-14-21-23(26-12-11-25-17(2)30)28-22(29-24(21)27-19)18-8-4-3-5-9-18/h3-10,13-14H,11-12,15H2,1-2H3,(H,25,30)(H2,26,27,28,29)
InChIKeyJLUUCNZBVUHNKB-UHFFFAOYSA-N
XLogP4.06
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[6-[(3-methoxyphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 10151235
N-[2-[[2-phenyl-6-(pyridin-3-yloxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 59128485
N-[2-[[5-[(dimethylamino)methyl]-6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 142259168
3-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]propanoic acid
CID 71056150
(2R)-2-[[6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 59903667
(2S)-2-[[6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 59903669
4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 68569057
4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 70932286
N-[2-[[6-[1-[2-(2-bromophenyl)ethylamino]hexan-3-yloxymethyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 142259195
N-[2-[(6-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]ethyl]acetamide
CID 10108600
N-[2-[[6-[4-[1-(3-methylphenyl)propyl]piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 68705022
N-[2-[[2-phenyl-6-(4-phenylmethoxypiperidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 59128294

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (CID 59128368) is N-[2-[[6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(COc3cccc(C)c3)cc12.
What is the InChIKey of N-[2-[[6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?
The InChIKey is JLUUCNZBVUHNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-16-7-6-10-20(13-16)31-15-19-14-21-23(26-12-11-25-17(2)30)28-22(29-24(21)27-19)18-8-4-3-5-9-18/h3-10,13-14H,11-12,15H2,1-2H3,(H,25,30)(H2,26,27,28,29).
What are the key properties of N-[2-[[6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?
N-[2-[[6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 415.50 g/mol, XLogP of 4.06, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 59128368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).