5-[[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]pyridine-3-carboxylic acid

C30H31N9O5 — CID 67128194

IUPAC5-[[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(-c3cc(NC(=O)c4cncc(C(=O)O)c4)cc(Nc4cnccn4)n3)ccn2)CC1
InChIInChI=1S/C30H31N9O5/c1-30(2,3)44-29(43)39-10-8-38(9-11-39)26-13-19(4-5-34-26)23-14-22(15-24(36-23)37-25-18-31-6-7-33-25)35-27(40)20-12-21(28(41)42)17-32-16-20/h4-7,12-18H,8-11H2,1-3H3,(H,41,42)(H2,33,35,36,37,40)
InChIKeyGROCACCXZPXUPV-UHFFFAOYSA-N
MW597.64 g/mol
LogP4.08
Rot. Bonds7

About 5-[[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]pyridine-3-carboxylic acid

5-[[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]pyridine-3-carboxylic acid (PubChem CID 67128194) has the molecular formula C30H31N9O5 and a molecular weight of 597.64 g/mol. Its IUPAC name is 5-[[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]pyridine-3-carboxylic acid
PubChem CID67128194
Molecular FormulaC30H31N9O5
Molecular Weight597.64 g/mol
Exact Mass597.24
IUPAC Name5-[[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(-c3cc(NC(=O)c4cncc(C(=O)O)c4)cc(Nc4cnccn4)n3)ccn2)CC1
InChIInChI=1S/C30H31N9O5/c1-30(2,3)44-29(43)39-10-8-38(9-11-39)26-13-19(4-5-34-26)23-14-22(15-24(36-23)37-25-18-31-6-7-33-25)35-27(40)20-12-21(28(41)42)17-32-16-20/h4-7,12-18H,8-11H2,1-3H3,(H,41,42)(H2,33,35,36,37,40)
InChIKeyGROCACCXZPXUPV-UHFFFAOYSA-N
XLogP4.08
TPSA175.66 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.64
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 5-[[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]pyridine-3-carboxylic acid (CID 67128194) is 5-[[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2cc(-c3cc(NC(=O)c4cncc(C(=O)O)c4)cc(Nc4cnccn4)n3)ccn2)CC1.
What is the InChIKey of 5-[[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]pyridine-3-carboxylic acid?
The InChIKey is GROCACCXZPXUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N9O5/c1-30(2,3)44-29(43)39-10-8-38(9-11-39)26-13-19(4-5-34-26)23-14-22(15-24(36-23)37-25-18-31-6-7-33-25)35-27(40)20-12-21(28(41)42)17-32-16-20/h4-7,12-18H,8-11H2,1-3H3,(H,41,42)(H2,33,35,36,37,40).
What are the key properties of 5-[[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]pyridine-3-carboxylic acid?
5-[[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]pyridine-3-carboxylic acid has a molecular weight of 597.64 g/mol, XLogP of 4.08, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 67128194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).