4-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pentanoic acid

C12H16N4O2 — CID 122059153

IUPAC4-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pentanoic acid
SMILESCC(C)(CCC(=O)O)Nc1ncnc2[nH]ccc12
InChIInChI=1S/C12H16N4O2/c1-12(2,5-3-9(17)18)16-11-8-4-6-13-10(8)14-7-15-11/h4,6-7H,3,5H2,1-2H3,(H,17,18)(H2,13,14,15,16)
InChIKeySVXSQTSZMRSTLD-UHFFFAOYSA-N
MW248.29 g/mol
LogP2.01
Rot. Bonds5

About 4-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pentanoic acid

4-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pentanoic acid (PubChem CID 122059153) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 4-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pentanoic acid
PubChem CID122059153
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name4-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pentanoic acid
SMILESCC(C)(CCC(=O)O)Nc1ncnc2[nH]ccc12
InChIInChI=1S/C12H16N4O2/c1-12(2,5-3-9(17)18)16-11-8-4-6-13-10(8)14-7-15-11/h4,6-7H,3,5H2,1-2H3,(H,17,18)(H2,13,14,15,16)
InChIKeySVXSQTSZMRSTLD-UHFFFAOYSA-N
XLogP2.01
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pentanoic 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

4-methyl-4-(thieno[2,3-d]pyrimidin-4-ylamino)pentanoic acid
CID 62044633
(2R)-3-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)butanoic acid
CID 122050876
N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride
CID 175758651
2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl N-methylcarbamate
CID 164941122
(2R)-4-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pentanoic acid
CID 122049116
4-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylpentanoic acid
CID 122059199
N-(2-phenylpentan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 166365473
4-[(5-bromo-1,2-benzoxazol-3-yl)amino]-4-methylpentanoic acid
CID 122059015
4-[[2-(difluoromethyl)quinazolin-4-yl]amino]-4-methylpentanoic acid
CID 122059166
N-[2-(2,2-dimethylpentanoylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 166365569
N',N'-dimethyl-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine
CID 76848852
3-[(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 122048210

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pentanoic acid?
The IUPAC name of 4-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pentanoic acid (CID 122059153) is 4-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pentanoic acid.
What is the SMILES notation for 4-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pentanoic acid?
The canonical SMILES for 4-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pentanoic acid is CC(C)(CCC(=O)O)Nc1ncnc2[nH]ccc12.
What is the InChIKey of 4-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pentanoic acid?
The InChIKey is SVXSQTSZMRSTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-12(2,5-3-9(17)18)16-11-8-4-6-13-10(8)14-7-15-11/h4,6-7H,3,5H2,1-2H3,(H,17,18)(H2,13,14,15,16).
What are the key properties of 4-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pentanoic acid?
4-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pentanoic acid has a molecular weight of 248.29 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pentanoic acid is sourced from PubChem (CID 122059153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).