[(3R)-1-[2-amino-6-(1H-pyrazol-5-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-methylcarbamic acid

C13H17N7O2 — CID 166758948

IUPAC[(3R)-1-[2-amino-6-(1H-pyrazol-5-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@@H]1CCN(c2cc(-c3ccn[nH]3)nc(N)n2)C1
InChIInChI=1S/C13H17N7O2/c1-19(13(21)22)8-3-5-20(7-8)11-6-10(16-12(14)17-11)9-2-4-15-18-9/h2,4,6,8H,3,5,7H2,1H3,(H,15,18)(H,21,22)(H2,14,16,17)/t8-/m1/s1
InChIKeyYRDMNPMRQRIKCB-MRVPVSSYSA-N
MW303.33 g/mol
LogP0.64
Rot. Bonds3

About [(3R)-1-[2-amino-6-(1H-pyrazol-5-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-methylcarbamic acid

[(3R)-1-[2-amino-6-(1H-pyrazol-5-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-methylcarbamic acid (PubChem CID 166758948) has the molecular formula C13H17N7O2 and a molecular weight of 303.33 g/mol. Its IUPAC name is [(3R)-1-[2-amino-6-(1H-pyrazol-5-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(3R)-1-[2-amino-6-(1H-pyrazol-5-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-methylcarbamic acid
PubChem CID166758948
Molecular FormulaC13H17N7O2
Molecular Weight303.33 g/mol
Exact Mass303.14
IUPAC Name[(3R)-1-[2-amino-6-(1H-pyrazol-5-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@@H]1CCN(c2cc(-c3ccn[nH]3)nc(N)n2)C1
InChIInChI=1S/C13H17N7O2/c1-19(13(21)22)8-3-5-20(7-8)11-6-10(16-12(14)17-11)9-2-4-15-18-9/h2,4,6,8H,3,5,7H2,1H3,(H,15,18)(H,21,22)(H2,14,16,17)/t8-/m1/s1
InChIKeyYRDMNPMRQRIKCB-MRVPVSSYSA-N
XLogP0.64
TPSA124.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-amino-6-(1H-pyrazol-5-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-methylcarbamic acid?
The IUPAC name of [(3R)-1-[2-amino-6-(1H-pyrazol-5-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-methylcarbamic acid (CID 166758948) is [(3R)-1-[2-amino-6-(1H-pyrazol-5-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-methylcarbamic acid.
What is the SMILES notation for [(3R)-1-[2-amino-6-(1H-pyrazol-5-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-methylcarbamic acid?
The canonical SMILES for [(3R)-1-[2-amino-6-(1H-pyrazol-5-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-methylcarbamic acid is CN(C(=O)O)[C@@H]1CCN(c2cc(-c3ccn[nH]3)nc(N)n2)C1.
What is the InChIKey of [(3R)-1-[2-amino-6-(1H-pyrazol-5-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-methylcarbamic acid?
The InChIKey is YRDMNPMRQRIKCB-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H17N7O2/c1-19(13(21)22)8-3-5-20(7-8)11-6-10(16-12(14)17-11)9-2-4-15-18-9/h2,4,6,8H,3,5,7H2,1H3,(H,15,18)(H,21,22)(H2,14,16,17)/t8-/m1/s1.
What are the key properties of [(3R)-1-[2-amino-6-(1H-pyrazol-5-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-methylcarbamic acid?
[(3R)-1-[2-amino-6-(1H-pyrazol-5-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-methylcarbamic acid has a molecular weight of 303.33 g/mol, XLogP of 0.64, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-amino-6-(1H-pyrazol-5-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-methylcarbamic acid is sourced from PubChem (CID 166758948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).