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

C12H16N4O2 — CID 122049116

IUPAC(2R)-4-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pentanoic acid
SMILESCC(C)C[C@@H](Nc1ncnc2[nH]ccc12)C(=O)O
InChIInChI=1S/C12H16N4O2/c1-7(2)5-9(12(17)18)16-11-8-3-4-13-10(8)14-6-15-11/h3-4,6-7,9H,5H2,1-2H3,(H,17,18)(H2,13,14,15,16)/t9-/m1/s1
InChIKeyCKXSKOOFQJLASI-SECBINFHSA-N
MW248.29 g/mol
LogP1.87
Rot. Bonds5

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

(2R)-4-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pentanoic acid (PubChem CID 122049116) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is (2R)-4-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pentanoic acid.

Molecular Properties

Compound Name(2R)-4-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pentanoic acid
PubChem CID122049116
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name(2R)-4-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pentanoic acid
SMILESCC(C)C[C@@H](Nc1ncnc2[nH]ccc12)C(=O)O
InChIInChI=1S/C12H16N4O2/c1-7(2)5-9(12(17)18)16-11-8-3-4-13-10(8)14-6-15-11/h3-4,6-7,9H,5H2,1-2H3,(H,17,18)(H2,13,14,15,16)/t9-/m1/s1
InChIKeyCKXSKOOFQJLASI-SECBINFHSA-N
XLogP1.87
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 ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2R)-3-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)butanoic acid
CID 122050876
4-methyl-2-[(8-oxo-7,9-dihydropurin-6-yl)amino]pentanoic acid
CID 22063219
(2S,3R)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)butane-1,3-diol
CID 175667925
(2S,3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)butan-2-ol
CID 175668026
(2R)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)butan-1-ol
CID 175667937
(2S)-4-methyl-2-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]pentanoic acid
CID 122050233
(2R)-4-methyl-2-[(6-propan-2-ylpyrimidin-4-yl)amino]pentanoic acid
CID 122049144
3-hydroxy-2-(quinazolin-4-ylamino)propanoic acid
CID 2789318
(2R)-4-methyl-2-(quinazolin-4-ylamino)pentanoate
CID 6922206
4-methyl-2-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]pentanoic acid
CID 122062465
4-methyl-2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]pentanoic acid
CID 3151032
2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl N-methylcarbamate
CID 164941122

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pentanoic acid?
The IUPAC name of (2R)-4-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pentanoic acid (CID 122049116) is (2R)-4-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pentanoic acid.
What is the SMILES notation for (2R)-4-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pentanoic acid?
The canonical SMILES for (2R)-4-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pentanoic acid is CC(C)C[C@@H](Nc1ncnc2[nH]ccc12)C(=O)O.
What is the InChIKey of (2R)-4-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pentanoic acid?
The InChIKey is CKXSKOOFQJLASI-SECBINFHSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-7(2)5-9(12(17)18)16-11-8-3-4-13-10(8)14-6-15-11/h3-4,6-7,9H,5H2,1-2H3,(H,17,18)(H2,13,14,15,16)/t9-/m1/s1.
What are the key properties of (2R)-4-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pentanoic acid?
(2R)-4-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pentanoic acid has a molecular weight of 248.29 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pentanoic acid is sourced from PubChem (CID 122049116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).