1-acetyl-N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidine-4-carboxamide

C26H31N9O2 — CID 66836906

IUPAC1-acetyl-N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCNCC4)c3)c2)CC1
InChIInChI=1S/C26H31N9O2/c1-18(36)34-10-3-19(4-11-34)26(37)31-21-15-22(32-23(16-21)33-24-17-28-6-7-29-24)20-2-5-30-25(14-20)35-12-8-27-9-13-35/h2,5-7,14-17,19,27H,3-4,8-13H2,1H3,(H2,29,31,32,33,37)
InChIKeyHQEIASUFWZAWFB-UHFFFAOYSA-N
MW501.60 g/mol
LogP2.28
Rot. Bonds6

About 1-acetyl-N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidine-4-carboxamide

1-acetyl-N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidine-4-carboxamide (PubChem CID 66836906) has the molecular formula C26H31N9O2 and a molecular weight of 501.60 g/mol. Its IUPAC name is 1-acetyl-N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidine-4-carboxamide
PubChem CID66836906
Molecular FormulaC26H31N9O2
Molecular Weight501.60 g/mol
Exact Mass501.26
IUPAC Name1-acetyl-N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCNCC4)c3)c2)CC1
InChIInChI=1S/C26H31N9O2/c1-18(36)34-10-3-19(4-11-34)26(37)31-21-15-22(32-23(16-21)33-24-17-28-6-7-29-24)20-2-5-30-25(14-20)35-12-8-27-9-13-35/h2,5-7,14-17,19,27H,3-4,8-13H2,1H3,(H2,29,31,32,33,37)
InChIKeyHQEIASUFWZAWFB-UHFFFAOYSA-N
XLogP2.28
TPSA128.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.60
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidine-4-carboxamide (CID 66836906) is 1-acetyl-N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCNCC4)c3)c2)CC1.
What is the InChIKey of 1-acetyl-N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidine-4-carboxamide?
The InChIKey is HQEIASUFWZAWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N9O2/c1-18(36)34-10-3-19(4-11-34)26(37)31-21-15-22(32-23(16-21)33-24-17-28-6-7-29-24)20-2-5-30-25(14-20)35-12-8-27-9-13-35/h2,5-7,14-17,19,27H,3-4,8-13H2,1H3,(H2,29,31,32,33,37).
What are the key properties of 1-acetyl-N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidine-4-carboxamide?
1-acetyl-N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidine-4-carboxamide has a molecular weight of 501.60 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidine-4-carboxamide is sourced from PubChem (CID 66836906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).