(2-butylpiperidin-1-yl)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]methanone

C21H27ClN4O — CID 23725862

IUPAC(2-butylpiperidin-1-yl)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]methanone
SMILESCCCCC1CCCCN1C(=O)c1cnc(Nc2ccc(C)nc2)c(Cl)c1
InChIInChI=1S/C21H27ClN4O/c1-3-4-7-18-8-5-6-11-26(18)21(27)16-12-19(22)20(24-13-16)25-17-10-9-15(2)23-14-17/h9-10,12-14,18H,3-8,11H2,1-2H3,(H,24,25)
InChIKeyUJXARZKVVMYUID-UHFFFAOYSA-N
MW386.93 g/mol
LogP5.37
Rot. Bonds6

About (2-butylpiperidin-1-yl)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]methanone

(2-butylpiperidin-1-yl)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]methanone (PubChem CID 23725862) has the molecular formula C21H27ClN4O and a molecular weight of 386.93 g/mol. Its IUPAC name is (2-butylpiperidin-1-yl)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]methanone.

Molecular Properties

Compound Name(2-butylpiperidin-1-yl)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]methanone
PubChem CID23725862
Molecular FormulaC21H27ClN4O
Molecular Weight386.93 g/mol
Exact Mass386.19
IUPAC Name(2-butylpiperidin-1-yl)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]methanone
SMILESCCCCC1CCCCN1C(=O)c1cnc(Nc2ccc(C)nc2)c(Cl)c1
InChIInChI=1S/C21H27ClN4O/c1-3-4-7-18-8-5-6-11-26(18)21(27)16-12-19(22)20(24-13-16)25-17-10-9-15(2)23-14-17/h9-10,12-14,18H,3-8,11H2,1-2H3,(H,24,25)
InChIKeyUJXARZKVVMYUID-UHFFFAOYSA-N
XLogP5.37
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.93
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-butylpiperidin-1-yl)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]methanone?
The IUPAC name of (2-butylpiperidin-1-yl)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]methanone (CID 23725862) is (2-butylpiperidin-1-yl)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]methanone.
What is the SMILES notation for (2-butylpiperidin-1-yl)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]methanone?
The canonical SMILES for (2-butylpiperidin-1-yl)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]methanone is CCCCC1CCCCN1C(=O)c1cnc(Nc2ccc(C)nc2)c(Cl)c1.
What is the InChIKey of (2-butylpiperidin-1-yl)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]methanone?
The InChIKey is UJXARZKVVMYUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O/c1-3-4-7-18-8-5-6-11-26(18)21(27)16-12-19(22)20(24-13-16)25-17-10-9-15(2)23-14-17/h9-10,12-14,18H,3-8,11H2,1-2H3,(H,24,25).
What are the key properties of (2-butylpiperidin-1-yl)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]methanone?
(2-butylpiperidin-1-yl)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]methanone has a molecular weight of 386.93 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butylpiperidin-1-yl)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]methanone is sourced from PubChem (CID 23725862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).