2-[[(3R)-3-[(5-prop-2-enylpyrazin-2-yl)amino]pyrrolidin-1-yl]methyl]phenol

C18H22N4O — CID 141133442

IUPAC2-[[(3R)-3-[(5-prop-2-enylpyrazin-2-yl)amino]pyrrolidin-1-yl]methyl]phenol
SMILESC=CCc1cnc(N[C@@H]2CCN(Cc3ccccc3O)C2)cn1
InChIInChI=1S/C18H22N4O/c1-2-5-15-10-20-18(11-19-15)21-16-8-9-22(13-16)12-14-6-3-4-7-17(14)23/h2-4,6-7,10-11,16,23H,1,5,8-9,12-13H2,(H,20,21)/t16-/m1/s1
InChIKeyUZOSZGXXGNLZDA-MRXNPFEDSA-N
MW310.40 g/mol
LogP2.60
Rot. Bonds6

About 2-[[(3R)-3-[(5-prop-2-enylpyrazin-2-yl)amino]pyrrolidin-1-yl]methyl]phenol

2-[[(3R)-3-[(5-prop-2-enylpyrazin-2-yl)amino]pyrrolidin-1-yl]methyl]phenol (PubChem CID 141133442) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-[[(3R)-3-[(5-prop-2-enylpyrazin-2-yl)amino]pyrrolidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-[[(3R)-3-[(5-prop-2-enylpyrazin-2-yl)amino]pyrrolidin-1-yl]methyl]phenol
PubChem CID141133442
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name2-[[(3R)-3-[(5-prop-2-enylpyrazin-2-yl)amino]pyrrolidin-1-yl]methyl]phenol
SMILESC=CCc1cnc(N[C@@H]2CCN(Cc3ccccc3O)C2)cn1
InChIInChI=1S/C18H22N4O/c1-2-5-15-10-20-18(11-19-15)21-16-8-9-22(13-16)12-14-6-3-4-7-17(14)23/h2-4,6-7,10-11,16,23H,1,5,8-9,12-13H2,(H,20,21)/t16-/m1/s1
InChIKeyUZOSZGXXGNLZDA-MRXNPFEDSA-N
XLogP2.60
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(3R)-1-[2-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]-5-prop-2-enylpyrazin-2-amine
CID 141181166
5-prop-2-enyl-N-[(3R)-1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrazin-2-amine
CID 141133520
2-phenyl-1-[(3R)-3-[(5-prop-2-enylpyrazin-2-yl)amino]piperidin-1-yl]ethanone
CID 141133490
3-[5-[[(3R)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 68962577
ethyl (E)-3-[5-[[(3R)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 140500508
[[(E)-3-[5-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoyl]amino] acetate
CID 87636471
N-[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]-5-prop-2-enylpyrimidin-2-amine
CID 141133441
N-[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]pyrimidin-4-amine
CID 171994913
(E)-3-[5-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 68964812
[[(E)-3-[6-[[(3R)-1-[(2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoyl]amino] acetate
CID 87636200
(E)-N-hydroxy-3-[5-[[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide;trihydrochloride
CID 140500519
2-methyl-3-[5-[[(3R)-1-(2-naphthalen-1-ylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 67128896

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-3-[(5-prop-2-enylpyrazin-2-yl)amino]pyrrolidin-1-yl]methyl]phenol?
The IUPAC name of 2-[[(3R)-3-[(5-prop-2-enylpyrazin-2-yl)amino]pyrrolidin-1-yl]methyl]phenol (CID 141133442) is 2-[[(3R)-3-[(5-prop-2-enylpyrazin-2-yl)amino]pyrrolidin-1-yl]methyl]phenol.
What is the SMILES notation for 2-[[(3R)-3-[(5-prop-2-enylpyrazin-2-yl)amino]pyrrolidin-1-yl]methyl]phenol?
The canonical SMILES for 2-[[(3R)-3-[(5-prop-2-enylpyrazin-2-yl)amino]pyrrolidin-1-yl]methyl]phenol is C=CCc1cnc(N[C@@H]2CCN(Cc3ccccc3O)C2)cn1.
What is the InChIKey of 2-[[(3R)-3-[(5-prop-2-enylpyrazin-2-yl)amino]pyrrolidin-1-yl]methyl]phenol?
The InChIKey is UZOSZGXXGNLZDA-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H22N4O/c1-2-5-15-10-20-18(11-19-15)21-16-8-9-22(13-16)12-14-6-3-4-7-17(14)23/h2-4,6-7,10-11,16,23H,1,5,8-9,12-13H2,(H,20,21)/t16-/m1/s1.
What are the key properties of 2-[[(3R)-3-[(5-prop-2-enylpyrazin-2-yl)amino]pyrrolidin-1-yl]methyl]phenol?
2-[[(3R)-3-[(5-prop-2-enylpyrazin-2-yl)amino]pyrrolidin-1-yl]methyl]phenol has a molecular weight of 310.40 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-3-[(5-prop-2-enylpyrazin-2-yl)amino]pyrrolidin-1-yl]methyl]phenol is sourced from PubChem (CID 141133442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).