3-[3-[6-[(4-aminocyclohexyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid

C19H22N4O2 — CID 67319133

IUPAC3-[3-[6-[(4-aminocyclohexyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid
SMILESNC1CCC(Nc2cncc(-c3cccc(C=CC(=O)O)c3)n2)CC1
InChIInChI=1S/C19H22N4O2/c20-15-5-7-16(8-6-15)22-18-12-21-11-17(23-18)14-3-1-2-13(10-14)4-9-19(24)25/h1-4,9-12,15-16H,5-8,20H2,(H,22,23)(H,24,25)
InChIKeyGPICQYUBSFLTRN-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.92
Rot. Bonds5

About 3-[3-[6-[(4-aminocyclohexyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid

3-[3-[6-[(4-aminocyclohexyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid (PubChem CID 67319133) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 3-[3-[6-[(4-aminocyclohexyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[6-[(4-aminocyclohexyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid
PubChem CID67319133
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name3-[3-[6-[(4-aminocyclohexyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid
SMILESNC1CCC(Nc2cncc(-c3cccc(C=CC(=O)O)c3)n2)CC1
InChIInChI=1S/C19H22N4O2/c20-15-5-7-16(8-6-15)22-18-12-21-11-17(23-18)14-3-1-2-13(10-14)4-9-19(24)25/h1-4,9-12,15-16H,5-8,20H2,(H,22,23)(H,24,25)
InChIKeyGPICQYUBSFLTRN-UHFFFAOYSA-N
XLogP2.92
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[[3-[6-[(4-aminocyclohexyl)amino]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 57342345
(2E)-3-(3-{6-[(4-aminocyclohexyl)amino]pyrazin-2-yl}phenyl)prop-2-enoic acid
CID 24737654
(2E)-3-(3-{6-[(4-hydroxycyclohexyl)amino]pyrazin-2-yl}phenyl)prop-2-enoic acid
CID 24811473
Pim-IN-2
CID 24811474
(2E)-3-(3-{6-[(4-aminobutyl)amino]pyrazin-2-yl}phenyl)prop-2-enoic acid
CID 24811585
(2E)-3-[3-(6-{[3-(dimethylamino)propyl]amino}pyrazin-2-yl)phenyl]prop-2-enoic acid
CID 24811587
(2E)-3-(3-{6-[(2-aminoethyl)amino]pyrazin-2-yl}phenyl)prop-2-enoic acid
CID 24811590
(2E)-3-(3-{6-[(3-aminopropyl)amino]pyrazin-2-yl}phenyl)prop-2-enoic acid
CID 24811592
(2E)-3-[3-(6-{[3-(dimethylamino)propyl](methyl)amino}pyrazin-2-yl)phenyl]prop-2-enoic acid
CID 24811687
(2E)-3-(3-{6-[(3-methoxypropyl)amino]pyrazin-2-yl}phenyl)prop-2-enoic acid
CID 24811691
(2E)-3-(3-{6-[(3-hydroxypropyl)amino]pyrazin-2-yl}phenyl)prop-2-enoic acid
CID 24811692
(2E)-3-(3-{6-[4-(aminomethyl)piperidin-1-yl]pyrazin-2-yl}phenyl)prop-2-enoic acid
CID 24811793

Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-[(4-aminocyclohexyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[6-[(4-aminocyclohexyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid (CID 67319133) is 3-[3-[6-[(4-aminocyclohexyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[6-[(4-aminocyclohexyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[6-[(4-aminocyclohexyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid is NC1CCC(Nc2cncc(-c3cccc(C=CC(=O)O)c3)n2)CC1.
What is the InChIKey of 3-[3-[6-[(4-aminocyclohexyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid?
The InChIKey is GPICQYUBSFLTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/c20-15-5-7-16(8-6-15)22-18-12-21-11-17(23-18)14-3-1-2-13(10-14)4-9-19(24)25/h1-4,9-12,15-16H,5-8,20H2,(H,22,23)(H,24,25).
What are the key properties of 3-[3-[6-[(4-aminocyclohexyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid?
3-[3-[6-[(4-aminocyclohexyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid has a molecular weight of 338.41 g/mol, XLogP of 2.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-[(4-aminocyclohexyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 67319133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).