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

C21H27ClN4O2 — CID 67508115

IUPAC1-[4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one
SMILESCc1cnc(-c2cc(N3CCN(C(=O)CC(C)(C)O)CC3)ncc2Cl)c(C)c1
InChIInChI=1S/C21H27ClN4O2/c1-14-9-15(2)20(24-12-14)16-10-18(23-13-17(16)22)25-5-7-26(8-6-25)19(27)11-21(3,4)28/h9-10,12-13,28H,5-8,11H2,1-4H3
InChIKeyAYDWPNRAMSJSLH-UHFFFAOYSA-N
MW402.93 g/mol
LogP3.22
Rot. Bonds4

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

1-[4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one (PubChem CID 67508115) has the molecular formula C21H27ClN4O2 and a molecular weight of 402.93 g/mol. Its IUPAC name is 1-[4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one
PubChem CID67508115
Molecular FormulaC21H27ClN4O2
Molecular Weight402.93 g/mol
Exact Mass402.18
IUPAC Name1-[4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one
SMILESCc1cnc(-c2cc(N3CCN(C(=O)CC(C)(C)O)CC3)ncc2Cl)c(C)c1
InChIInChI=1S/C21H27ClN4O2/c1-14-9-15(2)20(24-12-14)16-10-18(23-13-17(16)22)25-5-7-26(8-6-25)19(27)11-21(3,4)28/h9-10,12-13,28H,5-8,11H2,1-4H3
InChIKeyAYDWPNRAMSJSLH-UHFFFAOYSA-N
XLogP3.22
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 53.22
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-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one?
The IUPAC name of 1-[4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one (CID 67508115) is 1-[4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one is Cc1cnc(-c2cc(N3CCN(C(=O)CC(C)(C)O)CC3)ncc2Cl)c(C)c1.
What is the InChIKey of 1-[4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one?
The InChIKey is AYDWPNRAMSJSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2/c1-14-9-15(2)20(24-12-14)16-10-18(23-13-17(16)22)25-5-7-26(8-6-25)19(27)11-21(3,4)28/h9-10,12-13,28H,5-8,11H2,1-4H3.
What are the key properties of 1-[4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one?
1-[4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one has a molecular weight of 402.93 g/mol, XLogP of 3.22, 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-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-hydroxy-3-methylbutan-1-one is sourced from PubChem (CID 67508115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).