3-[5-[[(3R)-1-[[1-(hydroxymethyl)cyclohexyl]methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid

C20H30N4O3 — CID 67129322

IUPAC3-[5-[[(3R)-1-[[1-(hydroxymethyl)cyclohexyl]methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid
SMILESCC(=Cc1cnc(N[C@@H]2CCN(CC3(CO)CCCCC3)C2)cn1)C(=O)O
InChIInChI=1S/C20H30N4O3/c1-15(19(26)27)9-17-10-22-18(11-21-17)23-16-5-8-24(12-16)13-20(14-25)6-3-2-4-7-20/h9-11,16,25H,2-8,12-14H2,1H3,(H,22,23)(H,26,27)/t16-/m1/s1
InChIKeyNEANJNFRIPKIRF-MRXNPFEDSA-N
MW374.49 g/mol
LogP2.39
Rot. Bonds7

About 3-[5-[[(3R)-1-[[1-(hydroxymethyl)cyclohexyl]methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid

3-[5-[[(3R)-1-[[1-(hydroxymethyl)cyclohexyl]methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid (PubChem CID 67129322) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is 3-[5-[[(3R)-1-[[1-(hydroxymethyl)cyclohexyl]methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[(3R)-1-[[1-(hydroxymethyl)cyclohexyl]methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid
PubChem CID67129322
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Name3-[5-[[(3R)-1-[[1-(hydroxymethyl)cyclohexyl]methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid
SMILESCC(=Cc1cnc(N[C@@H]2CCN(CC3(CO)CCCCC3)C2)cn1)C(=O)O
InChIInChI=1S/C20H30N4O3/c1-15(19(26)27)9-17-10-22-18(11-21-17)23-16-5-8-24(12-16)13-20(14-25)6-3-2-4-7-20/h9-11,16,25H,2-8,12-14H2,1H3,(H,22,23)(H,26,27)/t16-/m1/s1
InChIKeyNEANJNFRIPKIRF-MRXNPFEDSA-N
XLogP2.39
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[5-[[(3R)-1-(2-cyclopentylethyl)piperidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid
CID 67128791
3-[5-[[(3R)-1-[2-(4-bromophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid
CID 67128918
(E)-3-[5-[[1-[[1-(hydroxymethyl)cyclohexyl]methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 87716559
2-methyl-3-[5-[[(3R)-1-(2-naphthalen-1-ylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 67128896
(E)-3-[5-[[(3R)-1-[2-(3,4-difluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid
CID 67128835
3-[5-[[(3R)-1-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 67128968
3-[5-[[(3R)-1-(2-cyclohexylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 67128922
(E)-3-[5-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 68964812
acetic acid;N-hydroxy-3-[5-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide
CID 173125260
3-[5-[[(3R)-1-(2-cyclohexylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide
CID 136653803
3-[5-[[(3R)-1-[2-(4-bromophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 67128684
[[(E)-3-[5-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoyl]amino] acetate
CID 87636471

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(3R)-1-[[1-(hydroxymethyl)cyclohexyl]methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid?
The IUPAC name of 3-[5-[[(3R)-1-[[1-(hydroxymethyl)cyclohexyl]methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid (CID 67129322) is 3-[5-[[(3R)-1-[[1-(hydroxymethyl)cyclohexyl]methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-[5-[[(3R)-1-[[1-(hydroxymethyl)cyclohexyl]methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid?
The canonical SMILES for 3-[5-[[(3R)-1-[[1-(hydroxymethyl)cyclohexyl]methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid is CC(=Cc1cnc(N[C@@H]2CCN(CC3(CO)CCCCC3)C2)cn1)C(=O)O.
What is the InChIKey of 3-[5-[[(3R)-1-[[1-(hydroxymethyl)cyclohexyl]methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid?
The InChIKey is NEANJNFRIPKIRF-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-15(19(26)27)9-17-10-22-18(11-21-17)23-16-5-8-24(12-16)13-20(14-25)6-3-2-4-7-20/h9-11,16,25H,2-8,12-14H2,1H3,(H,22,23)(H,26,27)/t16-/m1/s1.
What are the key properties of 3-[5-[[(3R)-1-[[1-(hydroxymethyl)cyclohexyl]methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid?
3-[5-[[(3R)-1-[[1-(hydroxymethyl)cyclohexyl]methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid has a molecular weight of 374.49 g/mol, XLogP of 2.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(3R)-1-[[1-(hydroxymethyl)cyclohexyl]methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 67129322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).