4-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid

C28H26N8O5 — CID 66836671

IUPAC4-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCOC(=O)c1ccc(C(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCN(C(=O)O)CC4)c3)c2)cc1
InChIInChI=1S/C28H26N8O5/c1-41-27(38)19-4-2-18(3-5-19)26(37)32-21-15-22(33-23(16-21)34-24-17-29-8-9-30-24)20-6-7-31-25(14-20)35-10-12-36(13-11-35)28(39)40/h2-9,14-17H,10-13H2,1H3,(H,39,40)(H2,30,32,33,34,37)
InChIKeyBGJIHKHREYVPDP-UHFFFAOYSA-N
MW554.57 g/mol
LogP3.52
Rot. Bonds7

About 4-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid

4-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 66836671) has the molecular formula C28H26N8O5 and a molecular weight of 554.57 g/mol. Its IUPAC name is 4-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid
PubChem CID66836671
Molecular FormulaC28H26N8O5
Molecular Weight554.57 g/mol
Exact Mass554.20
IUPAC Name4-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCOC(=O)c1ccc(C(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCN(C(=O)O)CC4)c3)c2)cc1
InChIInChI=1S/C28H26N8O5/c1-41-27(38)19-4-2-18(3-5-19)26(37)32-21-15-22(33-23(16-21)34-24-17-29-8-9-30-24)20-6-7-31-25(14-20)35-10-12-36(13-11-35)28(39)40/h2-9,14-17H,10-13H2,1H3,(H,39,40)(H2,30,32,33,34,37)
InChIKeyBGJIHKHREYVPDP-UHFFFAOYSA-N
XLogP3.52
TPSA162.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.57
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
CID 66836332
4-[4-[4-(aminomethyl)-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid
CID 66836546
N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]pyridine-3-carboxamide
CID 66836474
2,5-dimethyl-N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]pyrazole-3-carboxamide
CID 67128132
4-[[2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid
CID 66836565
tert-butyl 4-[4-[4-[(1-acetylpiperidine-4-carbonyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
CID 67128236
4-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 66836904
tert-butyl 4-[4-[4-[[(2R)-2-(cyclohexylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
CID 67128105
4-[3-[4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 67127922
4-[[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]methyl]phenol
CID 66836509
4-methoxy-N-[6-[4-(pyrazine-2-carbonyl)piperazin-1-yl]-3-pyridinyl]benzamide
CID 170855567
4-[4-[6-chloro-4-[(4-methoxycarbonylcyclohexyl)amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid
CID 87280276

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid (CID 66836671) is 4-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid is COC(=O)c1ccc(C(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCN(C(=O)O)CC4)c3)c2)cc1.
What is the InChIKey of 4-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid?
The InChIKey is BGJIHKHREYVPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8O5/c1-41-27(38)19-4-2-18(3-5-19)26(37)32-21-15-22(33-23(16-21)34-24-17-29-8-9-30-24)20-6-7-31-25(14-20)35-10-12-36(13-11-35)28(39)40/h2-9,14-17H,10-13H2,1H3,(H,39,40)(H2,30,32,33,34,37).
What are the key properties of 4-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid?
4-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 554.57 g/mol, XLogP of 3.52, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 66836671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).