4-[4-[4-[(5-methoxycarbonylpyridine-3-carbonyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid

C27H25N9O5 — CID 66836619

IUPAC4-[4-[4-[(5-methoxycarbonylpyridine-3-carbonyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCOC(=O)c1cncc(C(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCN(C(=O)O)CC4)c3)c2)c1
InChIInChI=1S/C27H25N9O5/c1-41-26(38)19-10-18(14-29-15-19)25(37)32-20-12-21(33-22(13-20)34-23-16-28-4-5-30-23)17-2-3-31-24(11-17)35-6-8-36(9-7-35)27(39)40/h2-5,10-16H,6-9H2,1H3,(H,39,40)(H2,30,32,33,34,37)
InChIKeyZZXASWOIIQYBEO-UHFFFAOYSA-N
MW555.56 g/mol
LogP2.91
Rot. Bonds7

About 4-[4-[4-[(5-methoxycarbonylpyridine-3-carbonyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid

4-[4-[4-[(5-methoxycarbonylpyridine-3-carbonyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 66836619) has the molecular formula C27H25N9O5 and a molecular weight of 555.56 g/mol. Its IUPAC name is 4-[4-[4-[(5-methoxycarbonylpyridine-3-carbonyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[4-[(5-methoxycarbonylpyridine-3-carbonyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid
PubChem CID66836619
Molecular FormulaC27H25N9O5
Molecular Weight555.56 g/mol
Exact Mass555.20
IUPAC Name4-[4-[4-[(5-methoxycarbonylpyridine-3-carbonyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCOC(=O)c1cncc(C(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCN(C(=O)O)CC4)c3)c2)c1
InChIInChI=1S/C27H25N9O5/c1-41-26(38)19-10-18(14-29-15-19)25(37)32-20-12-21(33-22(13-20)34-23-16-28-4-5-30-23)17-2-3-31-24(11-17)35-6-8-36(9-7-35)27(39)40/h2-5,10-16H,6-9H2,1H3,(H,39,40)(H2,30,32,33,34,37)
InChIKeyZZXASWOIIQYBEO-UHFFFAOYSA-N
XLogP2.91
TPSA175.66 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.56
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-[4-[4-[(5-methoxycarbonylpyridine-3-carbonyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

Pyridin-3-ylmethyl 5-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-2,5-diaza-bicyclo[2.2.2]octane-2-carboxylate
CID 44433631
4-[[2-(2-Piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid
CID 66836430
N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]pyridine-3-carboxamide
CID 66836474
5-[[2-(2-Piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]pyridine-2-carboxylic acid
CID 67128133
Methyl 2-[1-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
CID 15988208
4-[4-[4-(4-Methoxycarbonylanilino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid
CID 66836486
4-[4-[4-(Pyridine-3-carbonylamino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid
CID 66836618
Tert-butyl 4-[4-[4-(pyridine-3-carbonylamino)-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]pyridin-2-yl]piperazine-1-carboxylate
CID 67128158
Ethyl 6-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]-4-morpholin-4-ylpyridine-3-carboxylate
CID 67267927
Pyridin-3-ylmethyl 5-[5-[(2-aminophenyl)carbamoyl]pyridin-2-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate;2,2,2-trifluoroacetic acid
CID 69082675
Methyl 5-fluoro-6-(pyridin-3-ylamino)-2-(quinolin-3-ylamino)pyridine-3-carboxylate
CID 89538429
Methyl 4-[[2-(2-fluoro-5-methylphenyl)pteridin-4-yl]amino]pyridine-3-carboxylate
CID 121391415

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(5-methoxycarbonylpyridine-3-carbonyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-[4-[(5-methoxycarbonylpyridine-3-carbonyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid (CID 66836619) is 4-[4-[4-[(5-methoxycarbonylpyridine-3-carbonyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[4-[(5-methoxycarbonylpyridine-3-carbonyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-[4-[(5-methoxycarbonylpyridine-3-carbonyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid is COC(=O)c1cncc(C(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCN(C(=O)O)CC4)c3)c2)c1.
What is the InChIKey of 4-[4-[4-[(5-methoxycarbonylpyridine-3-carbonyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid?
The InChIKey is ZZXASWOIIQYBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N9O5/c1-41-26(38)19-10-18(14-29-15-19)25(37)32-20-12-21(33-22(13-20)34-23-16-28-4-5-30-23)17-2-3-31-24(11-17)35-6-8-36(9-7-35)27(39)40/h2-5,10-16H,6-9H2,1H3,(H,39,40)(H2,30,32,33,34,37).
What are the key properties of 4-[4-[4-[(5-methoxycarbonylpyridine-3-carbonyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid?
4-[4-[4-[(5-methoxycarbonylpyridine-3-carbonyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 555.56 g/mol, XLogP of 2.91, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(5-methoxycarbonylpyridine-3-carbonyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 66836619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).