1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one

C20H25ClN4O2 — CID 67508124

IUPAC1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one
SMILESCc1cccnc1-c1cc(N2CCN(C(=O)CC(C)(C)O)CC2)ncc1Cl
InChIInChI=1S/C20H25ClN4O2/c1-14-5-4-6-22-19(14)15-11-17(23-13-16(15)21)24-7-9-25(10-8-24)18(26)12-20(2,3)27/h4-6,11,13,27H,7-10,12H2,1-3H3
InChIKeyXTXSAWMGFAKDAH-UHFFFAOYSA-N
MW388.90 g/mol
LogP2.92
Rot. Bonds4

About 1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one

1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one (PubChem CID 67508124) has the molecular formula C20H25ClN4O2 and a molecular weight of 388.90 g/mol. Its IUPAC name is 1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one
PubChem CID67508124
Molecular FormulaC20H25ClN4O2
Molecular Weight388.90 g/mol
Exact Mass388.17
IUPAC Name1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one
SMILESCc1cccnc1-c1cc(N2CCN(C(=O)CC(C)(C)O)CC2)ncc1Cl
InChIInChI=1S/C20H25ClN4O2/c1-14-5-4-6-22-19(14)15-11-17(23-13-16(15)21)24-7-9-25(10-8-24)18(26)12-20(2,3)27/h4-6,11,13,27H,7-10,12H2,1-3H3
InChIKeyXTXSAWMGFAKDAH-UHFFFAOYSA-N
XLogP2.92
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one?
The IUPAC name of 1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one (CID 67508124) is 1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one is Cc1cccnc1-c1cc(N2CCN(C(=O)CC(C)(C)O)CC2)ncc1Cl.
What is the InChIKey of 1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one?
The InChIKey is XTXSAWMGFAKDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2/c1-14-5-4-6-22-19(14)15-11-17(23-13-16(15)21)24-7-9-25(10-8-24)18(26)12-20(2,3)27/h4-6,11,13,27H,7-10,12H2,1-3H3.
What are the key properties of 1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one?
1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one has a molecular weight of 388.90 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one is sourced from PubChem (CID 67508124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).