4-[1-[5-[6-[(4-cyclopropyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid

C28H32N4O3 — CID 71467949

IUPAC4-[1-[5-[6-[(4-cyclopropyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Nc2cc(C3CC3)ccn2)nc(-c2ccc(C(C)(O)C3CCC(C(=O)O)CC3)nc2)c1
InChIInChI=1S/C28H32N4O3/c1-17-13-23(31-26(14-17)32-25-15-20(11-12-29-25)18-3-4-18)21-7-10-24(30-16-21)28(2,35)22-8-5-19(6-9-22)27(33)34/h7,10-16,18-19,22,35H,3-6,8-9H2,1-2H3,(H,33,34)(H,29,31,32)
InChIKeyLEBMIYUFIOPSRE-UHFFFAOYSA-N
MW472.59 g/mol
LogP5.57
Rot. Bonds7

About 4-[1-[5-[6-[(4-cyclopropyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid

4-[1-[5-[6-[(4-cyclopropyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid (PubChem CID 71467949) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is 4-[1-[5-[6-[(4-cyclopropyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[5-[6-[(4-cyclopropyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid
PubChem CID71467949
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Name4-[1-[5-[6-[(4-cyclopropyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Nc2cc(C3CC3)ccn2)nc(-c2ccc(C(C)(O)C3CCC(C(=O)O)CC3)nc2)c1
InChIInChI=1S/C28H32N4O3/c1-17-13-23(31-26(14-17)32-25-15-20(11-12-29-25)18-3-4-18)21-7-10-24(30-16-21)28(2,35)22-8-5-19(6-9-22)27(33)34/h7,10-16,18-19,22,35H,3-6,8-9H2,1-2H3,(H,33,34)(H,29,31,32)
InChIKeyLEBMIYUFIOPSRE-UHFFFAOYSA-N
XLogP5.57
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-[6-[(4-cyclopropyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-[5-[6-[(4-cyclopropyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid (CID 71467949) is 4-[1-[5-[6-[(4-cyclopropyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-[5-[6-[(4-cyclopropyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-[5-[6-[(4-cyclopropyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid is Cc1cc(Nc2cc(C3CC3)ccn2)nc(-c2ccc(C(C)(O)C3CCC(C(=O)O)CC3)nc2)c1.
What is the InChIKey of 4-[1-[5-[6-[(4-cyclopropyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid?
The InChIKey is LEBMIYUFIOPSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-17-13-23(31-26(14-17)32-25-15-20(11-12-29-25)18-3-4-18)21-7-10-24(30-16-21)28(2,35)22-8-5-19(6-9-22)27(33)34/h7,10-16,18-19,22,35H,3-6,8-9H2,1-2H3,(H,33,34)(H,29,31,32).
What are the key properties of 4-[1-[5-[6-[(4-cyclopropyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid?
4-[1-[5-[6-[(4-cyclopropyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid has a molecular weight of 472.59 g/mol, XLogP of 5.57, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-[6-[(4-cyclopropyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 71467949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).