N-[2-[[5-[(dimethylamino)methyl]-6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide

C27H32N6O2 — CID 142259168

IUPACN-[2-[[5-[(dimethylamino)methyl]-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)c(CN(C)C)c12
InChIInChI=1S/C27H32N6O2/c1-18-9-8-12-21(15-18)35-17-23-22(16-33(3)4)24-26(29-14-13-28-19(2)34)31-25(32-27(24)30-23)20-10-6-5-7-11-20/h5-12,15H,13-14,16-17H2,1-4H3,(H,28,34)(H2,29,30,31,32)
InChIKeyGXVDGTLKSDXLNQ-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.12
Rot. Bonds10

About N-[2-[[5-[(dimethylamino)methyl]-6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide

N-[2-[[5-[(dimethylamino)methyl]-6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 142259168) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is N-[2-[[5-[(dimethylamino)methyl]-6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[5-[(dimethylamino)methyl]-6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
PubChem CID142259168
Molecular FormulaC27H32N6O2
Molecular Weight472.59 g/mol
Exact Mass472.26
IUPAC NameN-[2-[[5-[(dimethylamino)methyl]-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)c(CN(C)C)c12
InChIInChI=1S/C27H32N6O2/c1-18-9-8-12-21(15-18)35-17-23-22(16-33(3)4)24-26(29-14-13-28-19(2)34)31-25(32-27(24)30-23)20-10-6-5-7-11-20/h5-12,15H,13-14,16-17H2,1-4H3,(H,28,34)(H2,29,30,31,32)
InChIKeyGXVDGTLKSDXLNQ-UHFFFAOYSA-N
XLogP4.12
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 59128368
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-[[benzyl(methyl)amino]methyl]-6-methyl-2-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 10297223
4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 68569057
3-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]propanoic acid
CID 71056150
N-[2-[[3-[[benzyl(methyl)amino]methyl]-6-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 10342655
4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 70932286
N-[2-[(6-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]ethyl]acetamide
CID 10108600
(E)-N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-3-phenylprop-2-enamide
CID 22378945
(2S)-2-[[6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 59903669
(2R)-2-[[6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 59903667

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-[(dimethylamino)methyl]-6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[5-[(dimethylamino)methyl]-6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (CID 142259168) is N-[2-[[5-[(dimethylamino)methyl]-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-[[5-[(dimethylamino)methyl]-6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[5-[(dimethylamino)methyl]-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)c(CN(C)C)c12.
What is the InChIKey of N-[2-[[5-[(dimethylamino)methyl]-6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?
The InChIKey is GXVDGTLKSDXLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2/c1-18-9-8-12-21(15-18)35-17-23-22(16-33(3)4)24-26(29-14-13-28-19(2)34)31-25(32-27(24)30-23)20-10-6-5-7-11-20/h5-12,15H,13-14,16-17H2,1-4H3,(H,28,34)(H2,29,30,31,32).
What are the key properties of N-[2-[[5-[(dimethylamino)methyl]-6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?
N-[2-[[5-[(dimethylamino)methyl]-6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 472.59 g/mol, XLogP of 4.12, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-[(dimethylamino)methyl]-6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 142259168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).