methyl 3-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoate

C27H26N8O3 — CID 66836481

IUPACmethyl 3-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCNCC4)c3)c2)c1
InChIInChI=1S/C27H26N8O3/c1-38-27(37)20-4-2-3-19(13-20)26(36)32-21-15-22(33-23(16-21)34-24-17-29-7-8-30-24)18-5-6-31-25(14-18)35-11-9-28-10-12-35/h2-8,13-17,28H,9-12H2,1H3,(H2,30,32,33,34,36)
InChIKeySQGOXSOIDVVEMD-UHFFFAOYSA-N
MW510.56 g/mol
LogP3.13
Rot. Bonds7

About methyl 3-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoate

methyl 3-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoate (PubChem CID 66836481) has the molecular formula C27H26N8O3 and a molecular weight of 510.56 g/mol. Its IUPAC name is methyl 3-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoate
PubChem CID66836481
Molecular FormulaC27H26N8O3
Molecular Weight510.56 g/mol
Exact Mass510.21
IUPAC Namemethyl 3-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCNCC4)c3)c2)c1
InChIInChI=1S/C27H26N8O3/c1-38-27(37)20-4-2-3-19(13-20)26(36)32-21-15-22(33-23(16-21)34-24-17-29-7-8-30-24)18-5-6-31-25(14-18)35-11-9-28-10-12-35/h2-8,13-17,28H,9-12H2,1H3,(H2,30,32,33,34,36)
InChIKeySQGOXSOIDVVEMD-UHFFFAOYSA-N
XLogP3.13
TPSA134.26 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.56
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoate?
The IUPAC name of methyl 3-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoate (CID 66836481) is methyl 3-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoate?
The canonical SMILES for methyl 3-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoate is COC(=O)c1cccc(C(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCNCC4)c3)c2)c1.
What is the InChIKey of methyl 3-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoate?
The InChIKey is SQGOXSOIDVVEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N8O3/c1-38-27(37)20-4-2-3-19(13-20)26(36)32-21-15-22(33-23(16-21)34-24-17-29-7-8-30-24)18-5-6-31-25(14-18)35-11-9-28-10-12-35/h2-8,13-17,28H,9-12H2,1H3,(H2,30,32,33,34,36).
What are the key properties of methyl 3-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoate?
methyl 3-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoate has a molecular weight of 510.56 g/mol, XLogP of 3.13, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoate is sourced from PubChem (CID 66836481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).