N-(5-bromo-2-pyridinyl)-2-[4-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]piperazin-1-yl]acetamide

C18H20Br2N6O2 — CID 1040356

IUPACN-(5-bromo-2-pyridinyl)-2-[4-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(CC(=O)Nc2ccc(Br)cn2)CC1)Nc1ccc(Br)cn1
InChIInChI=1S/C18H20Br2N6O2/c19-13-1-3-15(21-9-13)23-17(27)11-25-5-7-26(8-6-25)12-18(28)24-16-4-2-14(20)10-22-16/h1-4,9-10H,5-8,11-12H2,(H,21,23,27)(H,22,24,28)
InChIKeyXQVDLAKQPYZXEC-UHFFFAOYSA-N
MW512.21 g/mol
LogP2.20
Rot. Bonds6

About N-(5-bromo-2-pyridinyl)-2-[4-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]piperazin-1-yl]acetamide

N-(5-bromo-2-pyridinyl)-2-[4-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]piperazin-1-yl]acetamide (PubChem CID 1040356) has the molecular formula C18H20Br2N6O2 and a molecular weight of 512.21 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-2-[4-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-2-[4-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]piperazin-1-yl]acetamide
PubChem CID1040356
Molecular FormulaC18H20Br2N6O2
Molecular Weight512.21 g/mol
Exact Mass510.00
IUPAC NameN-(5-bromo-2-pyridinyl)-2-[4-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(CC(=O)Nc2ccc(Br)cn2)CC1)Nc1ccc(Br)cn1
InChIInChI=1S/C18H20Br2N6O2/c19-13-1-3-15(21-9-13)23-17(27)11-25-5-7-26(8-6-25)12-18(28)24-16-4-2-14(20)10-22-16/h1-4,9-10H,5-8,11-12H2,(H,21,23,27)(H,22,24,28)
InChIKeyXQVDLAKQPYZXEC-UHFFFAOYSA-N
XLogP2.20
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.21
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-2-[4-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-2-[4-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]piperazin-1-yl]acetamide (CID 1040356) is N-(5-bromo-2-pyridinyl)-2-[4-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-2-[4-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-2-[4-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]piperazin-1-yl]acetamide is O=C(CN1CCN(CC(=O)Nc2ccc(Br)cn2)CC1)Nc1ccc(Br)cn1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-2-[4-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]piperazin-1-yl]acetamide?
The InChIKey is XQVDLAKQPYZXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Br2N6O2/c19-13-1-3-15(21-9-13)23-17(27)11-25-5-7-26(8-6-25)12-18(28)24-16-4-2-14(20)10-22-16/h1-4,9-10H,5-8,11-12H2,(H,21,23,27)(H,22,24,28).
What are the key properties of N-(5-bromo-2-pyridinyl)-2-[4-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]piperazin-1-yl]acetamide?
N-(5-bromo-2-pyridinyl)-2-[4-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]piperazin-1-yl]acetamide has a molecular weight of 512.21 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-2-[4-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 1040356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).