4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-(phenylcarbamoylamino)-2-pyridinyl]piperazine-1-carboxylic acid

C28H33N7O3 — CID 67083639

IUPAC4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-(phenylcarbamoylamino)-2-pyridinyl]piperazine-1-carboxylic acid
SMILESO=C(Nc1ccccc1)Nc1cc(-c2ccnc(NC3CCCCC3)c2)nc(N2CCN(C(=O)O)CC2)c1
InChIInChI=1S/C28H33N7O3/c36-27(31-22-9-5-2-6-10-22)32-23-18-24(33-26(19-23)34-13-15-35(16-14-34)28(37)38)20-11-12-29-25(17-20)30-21-7-3-1-4-8-21/h2,5-6,9-12,17-19,21H,1,3-4,7-8,13-16H2,(H,29,30)(H,37,38)(H2,31,32,33,36)
InChIKeyPYRPZXVXNBTZKY-UHFFFAOYSA-N
MW515.62 g/mol
LogP5.33
Rot. Bonds6

About 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-(phenylcarbamoylamino)-2-pyridinyl]piperazine-1-carboxylic acid

4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-(phenylcarbamoylamino)-2-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 67083639) has the molecular formula C28H33N7O3 and a molecular weight of 515.62 g/mol. Its IUPAC name is 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-(phenylcarbamoylamino)-2-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-(phenylcarbamoylamino)-2-pyridinyl]piperazine-1-carboxylic acid
PubChem CID67083639
Molecular FormulaC28H33N7O3
Molecular Weight515.62 g/mol
Exact Mass515.26
IUPAC Name4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-(phenylcarbamoylamino)-2-pyridinyl]piperazine-1-carboxylic acid
SMILESO=C(Nc1ccccc1)Nc1cc(-c2ccnc(NC3CCCCC3)c2)nc(N2CCN(C(=O)O)CC2)c1
InChIInChI=1S/C28H33N7O3/c36-27(31-22-9-5-2-6-10-22)32-23-18-24(33-26(19-23)34-13-15-35(16-14-34)28(37)38)20-11-12-29-25(17-20)30-21-7-3-1-4-8-21/h2,5-6,9-12,17-19,21H,1,3-4,7-8,13-16H2,(H,29,30)(H,37,38)(H2,31,32,33,36)
InChIKeyPYRPZXVXNBTZKY-UHFFFAOYSA-N
XLogP5.33
TPSA122.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.62
LogP ≤ 55.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-(phenylcarbamoylamino)-2-pyridinyl]piperazine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[2-[2-(cyclohexylamino)-4-pyridinyl]-6-piperazin-1-yl-4-pyridinyl]-3-phenylurea
CID 67088464
4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-(hydrazinecarbonyl)-2-pyridinyl]piperazine-1-carboxylic acid
CID 67083794
[1-[4-carbamoyl-6-[2-(cyclohexylamino)-4-pyridinyl]-2-pyridinyl]piperidin-4-yl]methylcarbamic acid
CID 67083707
2-[2-(cyclohexylamino)-4-pyridinyl]-6-pyridin-4-ylpyridine-4-carboxylic acid
CID 67083636
2-piperazin-1-yl-6-[2-(piperidin-4-ylamino)-4-pyridinyl]pyridine-4-carboxylic acid
CID 142786606
1-[6-(cyclohexylamino)-3-pyridinyl]-3-phenylurea
CID 113010098
2-[2-(cyclohexylamino)-4-pyridinyl]-6-(3,3-dimethylpiperazin-1-yl)pyridine-4-carboxylic acid
CID 142786617
[2-(cyclopentylamino)-4-pyridinyl]-(4-phenylpiperazin-1-yl)methanone
CID 109166097
1-[6-(cyclopentylamino)pyridazin-3-yl]-3-phenylurea
CID 113038878
2-[2-(cyclohexylamino)-4-pyridinyl]-6-(4,7-diazaspiro[2.5]octan-7-yl)pyridine-4-carboxamide
CID 67083674
4-[4-[6-chloro-4-[(4-methoxycarbonylcyclohexyl)amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid
CID 87280276
4-[4-(aminomethyl)-6-piperazin-1-yl-2-pyridinyl]-N-cyclohexylpyridin-2-amine
CID 67088547

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-(phenylcarbamoylamino)-2-pyridinyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-(phenylcarbamoylamino)-2-pyridinyl]piperazine-1-carboxylic acid (CID 67083639) is 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-(phenylcarbamoylamino)-2-pyridinyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-(phenylcarbamoylamino)-2-pyridinyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-(phenylcarbamoylamino)-2-pyridinyl]piperazine-1-carboxylic acid is O=C(Nc1ccccc1)Nc1cc(-c2ccnc(NC3CCCCC3)c2)nc(N2CCN(C(=O)O)CC2)c1.
What is the InChIKey of 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-(phenylcarbamoylamino)-2-pyridinyl]piperazine-1-carboxylic acid?
The InChIKey is PYRPZXVXNBTZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O3/c36-27(31-22-9-5-2-6-10-22)32-23-18-24(33-26(19-23)34-13-15-35(16-14-34)28(37)38)20-11-12-29-25(17-20)30-21-7-3-1-4-8-21/h2,5-6,9-12,17-19,21H,1,3-4,7-8,13-16H2,(H,29,30)(H,37,38)(H2,31,32,33,36).
What are the key properties of 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-(phenylcarbamoylamino)-2-pyridinyl]piperazine-1-carboxylic acid?
4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-(phenylcarbamoylamino)-2-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 515.62 g/mol, XLogP of 5.33, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-(phenylcarbamoylamino)-2-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 67083639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).