methyl 5-[4-[2-[(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-4-oxopentanoate

C29H32N4O3 — CID 159094483

IUPACmethyl 5-[4-[2-[(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-4-oxopentanoate
SMILESCOC(=O)CCC(=O)Cc1ccc(CCNc2ncnc3c2c(C)c(C)n3Cc2ccccc2)cc1
InChIInChI=1S/C29H32N4O3/c1-20-21(2)33(18-24-7-5-4-6-8-24)29-27(20)28(31-19-32-29)30-16-15-22-9-11-23(12-10-22)17-25(34)13-14-26(35)36-3/h4-12,19H,13-18H2,1-3H3,(H,30,31,32)
InChIKeyKCMKEVOYVLNRSM-UHFFFAOYSA-N
MW484.60 g/mol
LogP4.82
Rot. Bonds11

About methyl 5-[4-[2-[(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-4-oxopentanoate

methyl 5-[4-[2-[(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-4-oxopentanoate (PubChem CID 159094483) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is methyl 5-[4-[2-[(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-4-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[4-[2-[(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-4-oxopentanoate
PubChem CID159094483
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC Namemethyl 5-[4-[2-[(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-4-oxopentanoate
SMILESCOC(=O)CCC(=O)Cc1ccc(CCNc2ncnc3c2c(C)c(C)n3Cc2ccccc2)cc1
InChIInChI=1S/C29H32N4O3/c1-20-21(2)33(18-24-7-5-4-6-8-24)29-27(20)28(31-19-32-29)30-16-15-22-9-11-23(12-10-22)17-25(34)13-14-26(35)36-3/h4-12,19H,13-18H2,1-3H3,(H,30,31,32)
InChIKeyKCMKEVOYVLNRSM-UHFFFAOYSA-N
XLogP4.82
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-[4-[2-[(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-4-oxopentanoate with MolForge

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Related Compounds

7-benzyl-N-[2-(3-chlorophenyl)ethyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
CID 118960854
N-[4-[2-[(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide
CID 130404645
7-[3-(dimethylamino)propyl]-N-[2-(4-methoxyphenyl)ethyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
CID 118960909
methyl 4-oxo-5-(4-propylphenyl)pentanoate
CID 63900279
6-methoxy-5-methyl-N-(2-phenylethyl)pyrimidin-4-amine
CID 66327861
N-[2-(4-aminophenyl)ethyl]-7-[3-(dimethylamino)propyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
CID 118960949
ethyl 5-methyl-4-(2-phenylethylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 733147
7-(2-methylphenyl)-5-phenyl-N-(2-phenylethyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 50749535
ethyl 4-(2-phenylethylamino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 20947898
N-[(2R)-1-methoxypropan-2-yl]-5-methyl-4-(2-phenylethylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 42430333
1-phenyl-3-[4-[2-[(6-pyridin-2-ylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]propan-2-one
CID 158688608
2-[4-(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]-N-(cyclopropylmethyl)acetamide
CID 44522302

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[2-[(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-4-oxopentanoate?
The IUPAC name of methyl 5-[4-[2-[(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-4-oxopentanoate (CID 159094483) is methyl 5-[4-[2-[(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-4-oxopentanoate.
What is the SMILES notation for methyl 5-[4-[2-[(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-4-oxopentanoate?
The canonical SMILES for methyl 5-[4-[2-[(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-4-oxopentanoate is COC(=O)CCC(=O)Cc1ccc(CCNc2ncnc3c2c(C)c(C)n3Cc2ccccc2)cc1.
What is the InChIKey of methyl 5-[4-[2-[(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-4-oxopentanoate?
The InChIKey is KCMKEVOYVLNRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3/c1-20-21(2)33(18-24-7-5-4-6-8-24)29-27(20)28(31-19-32-29)30-16-15-22-9-11-23(12-10-22)17-25(34)13-14-26(35)36-3/h4-12,19H,13-18H2,1-3H3,(H,30,31,32).
What are the key properties of methyl 5-[4-[2-[(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-4-oxopentanoate?
methyl 5-[4-[2-[(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-4-oxopentanoate has a molecular weight of 484.60 g/mol, XLogP of 4.82, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[2-[(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-4-oxopentanoate is sourced from PubChem (CID 159094483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).