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

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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).