3-[5-[6-[(4-aminocyclohexyl)amino]-2-pyridinyl]-3-pyridinyl]prop-2-enoic acid

C19H22N4O2 — CID 67319797

IUPAC3-[5-[6-[(4-aminocyclohexyl)amino]-2-pyridinyl]-3-pyridinyl]prop-2-enoic acid
SMILESNC1CCC(Nc2cccc(-c3cncc(C=CC(=O)O)c3)n2)CC1
InChIInChI=1S/C19H22N4O2/c20-15-5-7-16(8-6-15)22-18-3-1-2-17(23-18)14-10-13(11-21-12-14)4-9-19(24)25/h1-4,9-12,15-16H,5-8,20H2,(H,22,23)(H,24,25)
InChIKeyBEFOWIFDBDHHBH-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.92
Rot. Bonds5

About 3-[5-[6-[(4-aminocyclohexyl)amino]-2-pyridinyl]-3-pyridinyl]prop-2-enoic acid

3-[5-[6-[(4-aminocyclohexyl)amino]-2-pyridinyl]-3-pyridinyl]prop-2-enoic acid (PubChem CID 67319797) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 3-[5-[6-[(4-aminocyclohexyl)amino]-2-pyridinyl]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[6-[(4-aminocyclohexyl)amino]-2-pyridinyl]-3-pyridinyl]prop-2-enoic acid
PubChem CID67319797
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name3-[5-[6-[(4-aminocyclohexyl)amino]-2-pyridinyl]-3-pyridinyl]prop-2-enoic acid
SMILESNC1CCC(Nc2cccc(-c3cncc(C=CC(=O)O)c3)n2)CC1
InChIInChI=1S/C19H22N4O2/c20-15-5-7-16(8-6-15)22-18-3-1-2-17(23-18)14-10-13(11-21-12-14)4-9-19(24)25/h1-4,9-12,15-16H,5-8,20H2,(H,22,23)(H,24,25)
InChIKeyBEFOWIFDBDHHBH-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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Frequently Asked Questions

What is the IUPAC name of 3-[5-[6-[(4-aminocyclohexyl)amino]-2-pyridinyl]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[5-[6-[(4-aminocyclohexyl)amino]-2-pyridinyl]-3-pyridinyl]prop-2-enoic acid (CID 67319797) is 3-[5-[6-[(4-aminocyclohexyl)amino]-2-pyridinyl]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[6-[(4-aminocyclohexyl)amino]-2-pyridinyl]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[6-[(4-aminocyclohexyl)amino]-2-pyridinyl]-3-pyridinyl]prop-2-enoic acid is NC1CCC(Nc2cccc(-c3cncc(C=CC(=O)O)c3)n2)CC1.
What is the InChIKey of 3-[5-[6-[(4-aminocyclohexyl)amino]-2-pyridinyl]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is BEFOWIFDBDHHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/c20-15-5-7-16(8-6-15)22-18-3-1-2-17(23-18)14-10-13(11-21-12-14)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-[5-[6-[(4-aminocyclohexyl)amino]-2-pyridinyl]-3-pyridinyl]prop-2-enoic acid?
3-[5-[6-[(4-aminocyclohexyl)amino]-2-pyridinyl]-3-pyridinyl]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-[5-[6-[(4-aminocyclohexyl)amino]-2-pyridinyl]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 67319797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).