3-[4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]propanoic acid

C24H24N4O2 — CID 171513468

IUPAC3-[4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]propanoic acid
SMILESCc1cccc(CN(C)c2ncnc3[nH]c(-c4ccc(CCC(=O)O)cc4)cc23)c1
InChIInChI=1S/C24H24N4O2/c1-16-4-3-5-18(12-16)14-28(2)24-20-13-21(27-23(20)25-15-26-24)19-9-6-17(7-10-19)8-11-22(29)30/h3-7,9-10,12-13,15H,8,11,14H2,1-2H3,(H,29,30)(H,25,26,27)
InChIKeyJTXLCBPHQQFFNS-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.59
Rot. Bonds7

About 3-[4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]propanoic acid

3-[4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]propanoic acid (PubChem CID 171513468) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-[4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]propanoic acid
PubChem CID171513468
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Name3-[4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]propanoic acid
SMILESCc1cccc(CN(C)c2ncnc3[nH]c(-c4ccc(CCC(=O)O)cc4)cc23)c1
InChIInChI=1S/C24H24N4O2/c1-16-4-3-5-18(12-16)14-28(2)24-20-13-21(27-23(20)25-15-26-24)19-9-6-17(7-10-19)8-11-22(29)30/h3-7,9-10,12-13,15H,8,11,14H2,1-2H3,(H,29,30)(H,25,26,27)
InChIKeyJTXLCBPHQQFFNS-UHFFFAOYSA-N
XLogP4.59
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 11952989
CID 11952989
CID 69183822
CID 69183822
CID 117779877
CID 117779877
CID 117803897
CID 117803897
CID 155289261
CID 155289261
CID 44417820
CID 44417820
CID 162649655
CID 162649655
CID 162650080
CID 162650080
CID 162658165
CID 162658165
CID 162667501
CID 162667501
CID 10740466
CID 10740466
CID 19425794
CID 19425794

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]propanoic acid (CID 171513468) is 3-[4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]propanoic acid is Cc1cccc(CN(C)c2ncnc3[nH]c(-c4ccc(CCC(=O)O)cc4)cc23)c1.
What is the InChIKey of 3-[4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]propanoic acid?
The InChIKey is JTXLCBPHQQFFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-16-4-3-5-18(12-16)14-28(2)24-20-13-21(27-23(20)25-15-26-24)19-9-6-17(7-10-19)8-11-22(29)30/h3-7,9-10,12-13,15H,8,11,14H2,1-2H3,(H,29,30)(H,25,26,27).
What are the key properties of 3-[4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]propanoic acid?
3-[4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]propanoic acid has a molecular weight of 400.48 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]propanoic acid is sourced from PubChem (CID 171513468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).