1-[4-[[2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-pyridinyl]amino]piperidin-1-yl]ethanone;1-[4-[[2-(dimethylamino)-6-propan-2-yl-4-pyridinyl]methyl]piperidin-1-yl]ethanone;3-[(1-methylpyrrolidin-3-yl)methyl]-5-propan-2-ylpyridazine;3-(oxan-4-ylmethyl)-5-propan-2-ylpyridazine;5-propan-2-yl-3-(pyrrolidin-3-ylmethyl)pyridazine

C77H122N16O4 — CID 158959974

IUPAC1-[4-[[2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-pyridinyl]amino]piperidin-1-yl]ethanone;1-[4-[[2-(dimethylamino)-6-propan-2-yl-4-pyridinyl]methyl]piperidin-1-yl]ethanone;3-[(1-methylpyrrolidin-3-yl)methyl]-5-propan-2-ylpyridazine;3-(oxan-4-ylmethyl)-5-propan-2-ylpyridazine;5-propan-2-yl-3-(pyrrolidin-3-ylmethyl)pyridazine
SMILESCC(=O)N1CCC(Cc2cc(C(C)C)nc(N(C)C)c2)CC1.CC(=O)N1CCC(Nc2cc(C(C)C)nc(N3CCN(C(C)=O)CC3)c2)CC1.CC(C)c1cnnc(CC2CCN(C)C2)c1.CC(C)c1cnnc(CC2CCNC2)c1.CC(C)c1cnnc(CC2CCOCC2)c1
InChIInChI=1S/C21H33N5O2.C18H29N3O.C13H21N3.C13H20N2O.C12H19N3/c1-15(2)20-13-19(22-18-5-7-24(8-6-18)16(3)27)14-21(23-20)26-11-9-25(10-12-26)17(4)28;1-13(2)17-11-16(12-18(19-17)20(4)5)10-15-6-8-21(9-7-15)14(3)22;1-10(2)12-7-13(15-14-8-12)6-11-4-5-16(3)9-11;1-10(2)12-8-13(15-14-9-12)7-11-3-5-16-6-4-11;1-9(2)11-6-12(15-14-8-11)5-10-3-4-13-7-10/h13-15,18H,5-12H2,1-4H3,(H,22,23);11-13,15H,6-10H2,1-5H3;7-8,10-11H,4-6,9H2,1-3H3;8-11H,3-7H2,1-2H3;6,8-10,13H,3-5,7H2,1-2H3
InChIKeyJMMNIUGSRHRZJZ-UHFFFAOYSA-N
MW1335.93 g/mol
LogP11.78
Rot. Bonds17

About 1-[4-[[2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-pyridinyl]amino]piperidin-1-yl]ethanone;1-[4-[[2-(dimethylamino)-6-propan-2-yl-4-pyridinyl]methyl]piperidin-1-yl]ethanone;3-[(1-methylpyrrolidin-3-yl)methyl]-5-propan-2-ylpyridazine;3-(oxan-4-ylmethyl)-5-propan-2-ylpyridazine;5-propan-2-yl-3-(pyrrolidin-3-ylmethyl)pyridazine

1-[4-[[2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-pyridinyl]amino]piperidin-1-yl]ethanone;1-[4-[[2-(dimethylamino)-6-propan-2-yl-4-pyridinyl]methyl]piperidin-1-yl]ethanone;3-[(1-methylpyrrolidin-3-yl)methyl]-5-propan-2-ylpyridazine;3-(oxan-4-ylmethyl)-5-propan-2-ylpyridazine;5-propan-2-yl-3-(pyrrolidin-3-ylmethyl)pyridazine (PubChem CID 158959974) has the molecular formula C77H122N16O4 and a molecular weight of 1335.93 g/mol. Its IUPAC name is 1-[4-[[2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-pyridinyl]amino]piperidin-1-yl]ethanone;1-[4-[[2-(dimethylamino)-6-propan-2-yl-4-pyridinyl]methyl]piperidin-1-yl]ethanone;3-[(1-methylpyrrolidin-3-yl)methyl]-5-propan-2-ylpyridazine;3-(oxan-4-ylmethyl)-5-propan-2-ylpyridazine;5-propan-2-yl-3-(pyrrolidin-3-ylmethyl)pyridazine.

Molecular Properties

Compound Name1-[4-[[2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-pyridinyl]amino]piperidin-1-yl]ethanone;1-[4-[[2-(dimethylamino)-6-propan-2-yl-4-pyridinyl]methyl]piperidin-1-yl]ethanone;3-[(1-methylpyrrolidin-3-yl)methyl]-5-propan-2-ylpyridazine;3-(oxan-4-ylmethyl)-5-propan-2-ylpyridazine;5-propan-2-yl-3-(pyrrolidin-3-ylmethyl)pyridazine
PubChem CID158959974
Molecular FormulaC77H122N16O4
Molecular Weight1335.93 g/mol
Exact Mass1334.98
IUPAC Name1-[4-[[2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-pyridinyl]amino]piperidin-1-yl]ethanone;1-[4-[[2-(dimethylamino)-6-propan-2-yl-4-pyridinyl]methyl]piperidin-1-yl]ethanone;3-[(1-methylpyrrolidin-3-yl)methyl]-5-propan-2-ylpyridazine;3-(oxan-4-ylmethyl)-5-propan-2-ylpyridazine;5-propan-2-yl-3-(pyrrolidin-3-ylmethyl)pyridazine
SMILESCC(=O)N1CCC(Cc2cc(C(C)C)nc(N(C)C)c2)CC1.CC(=O)N1CCC(Nc2cc(C(C)C)nc(N3CCN(C(C)=O)CC3)c2)CC1.CC(C)c1cnnc(CC2CCN(C)C2)c1.CC(C)c1cnnc(CC2CCNC2)c1.CC(C)c1cnnc(CC2CCOCC2)c1
InChIInChI=1S/C21H33N5O2.C18H29N3O.C13H21N3.C13H20N2O.C12H19N3/c1-15(2)20-13-19(22-18-5-7-24(8-6-18)16(3)27)14-21(23-20)26-11-9-25(10-12-26)17(4)28;1-13(2)17-11-16(12-18(19-17)20(4)5)10-15-6-8-21(9-7-15)14(3)22;1-10(2)12-7-13(15-14-8-12)6-11-4-5-16(3)9-11;1-10(2)12-8-13(15-14-9-12)7-11-3-5-16-6-4-11;1-9(2)11-6-12(15-14-8-11)5-10-3-4-13-7-10/h13-15,18H,5-12H2,1-4H3,(H,22,23);11-13,15H,6-10H2,1-5H3;7-8,10-11H,4-6,9H2,1-3H3;8-11H,3-7H2,1-2H3;6,8-10,13H,3-5,7H2,1-2H3
InChIKeyJMMNIUGSRHRZJZ-UHFFFAOYSA-N
XLogP11.78
TPSA207.06 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001335.93
LogP ≤ 511.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze 1-[4-[[2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-pyridinyl]amino]piperidin-1-yl]ethanone;1-[4-[[2-(dimethylamino)-6-propan-2-yl-4-pyridinyl]methyl]piperidin-1-yl]ethanone;3-[(1-methylpyrrolidin-3-yl)methyl]-5-propan-2-ylpyridazine;3-(oxan-4-ylmethyl)-5-propan-2-ylpyridazine;5-propan-2-yl-3-(pyrrolidin-3-ylmethyl)pyridazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-pyridinyl]amino]piperidin-1-yl]ethanone;1-[4-[[2-(dimethylamino)-6-propan-2-yl-4-pyridinyl]methyl]piperidin-1-yl]ethanone;3-[(1-methylpyrrolidin-3-yl)methyl]-5-propan-2-ylpyridazine;3-(oxan-4-ylmethyl)-5-propan-2-ylpyridazine;5-propan-2-yl-3-(pyrrolidin-3-ylmethyl)pyridazine?
The IUPAC name of 1-[4-[[2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-pyridinyl]amino]piperidin-1-yl]ethanone;1-[4-[[2-(dimethylamino)-6-propan-2-yl-4-pyridinyl]methyl]piperidin-1-yl]ethanone;3-[(1-methylpyrrolidin-3-yl)methyl]-5-propan-2-ylpyridazine;3-(oxan-4-ylmethyl)-5-propan-2-ylpyridazine;5-propan-2-yl-3-(pyrrolidin-3-ylmethyl)pyridazine (CID 158959974) is 1-[4-[[2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-pyridinyl]amino]piperidin-1-yl]ethanone;1-[4-[[2-(dimethylamino)-6-propan-2-yl-4-pyridinyl]methyl]piperidin-1-yl]ethanone;3-[(1-methylpyrrolidin-3-yl)methyl]-5-propan-2-ylpyridazine;3-(oxan-4-ylmethyl)-5-propan-2-ylpyridazine;5-propan-2-yl-3-(pyrrolidin-3-ylmethyl)pyridazine.
What is the SMILES notation for 1-[4-[[2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-pyridinyl]amino]piperidin-1-yl]ethanone;1-[4-[[2-(dimethylamino)-6-propan-2-yl-4-pyridinyl]methyl]piperidin-1-yl]ethanone;3-[(1-methylpyrrolidin-3-yl)methyl]-5-propan-2-ylpyridazine;3-(oxan-4-ylmethyl)-5-propan-2-ylpyridazine;5-propan-2-yl-3-(pyrrolidin-3-ylmethyl)pyridazine?
The canonical SMILES for 1-[4-[[2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-pyridinyl]amino]piperidin-1-yl]ethanone;1-[4-[[2-(dimethylamino)-6-propan-2-yl-4-pyridinyl]methyl]piperidin-1-yl]ethanone;3-[(1-methylpyrrolidin-3-yl)methyl]-5-propan-2-ylpyridazine;3-(oxan-4-ylmethyl)-5-propan-2-ylpyridazine;5-propan-2-yl-3-(pyrrolidin-3-ylmethyl)pyridazine is CC(=O)N1CCC(Cc2cc(C(C)C)nc(N(C)C)c2)CC1.CC(=O)N1CCC(Nc2cc(C(C)C)nc(N3CCN(C(C)=O)CC3)c2)CC1.CC(C)c1cnnc(CC2CCN(C)C2)c1.CC(C)c1cnnc(CC2CCNC2)c1.CC(C)c1cnnc(CC2CCOCC2)c1.
What is the InChIKey of 1-[4-[[2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-pyridinyl]amino]piperidin-1-yl]ethanone;1-[4-[[2-(dimethylamino)-6-propan-2-yl-4-pyridinyl]methyl]piperidin-1-yl]ethanone;3-[(1-methylpyrrolidin-3-yl)methyl]-5-propan-2-ylpyridazine;3-(oxan-4-ylmethyl)-5-propan-2-ylpyridazine;5-propan-2-yl-3-(pyrrolidin-3-ylmethyl)pyridazine?
The InChIKey is JMMNIUGSRHRZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2.C18H29N3O.C13H21N3.C13H20N2O.C12H19N3/c1-15(2)20-13-19(22-18-5-7-24(8-6-18)16(3)27)14-21(23-20)26-11-9-25(10-12-26)17(4)28;1-13(2)17-11-16(12-18(19-17)20(4)5)10-15-6-8-21(9-7-15)14(3)22;1-10(2)12-7-13(15-14-8-12)6-11-4-5-16(3)9-11;1-10(2)12-8-13(15-14-9-12)7-11-3-5-16-6-4-11;1-9(2)11-6-12(15-14-8-11)5-10-3-4-13-7-10/h13-15,18H,5-12H2,1-4H3,(H,22,23);11-13,15H,6-10H2,1-5H3;7-8,10-11H,4-6,9H2,1-3H3;8-11H,3-7H2,1-2H3;6,8-10,13H,3-5,7H2,1-2H3.
What are the key properties of 1-[4-[[2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-pyridinyl]amino]piperidin-1-yl]ethanone;1-[4-[[2-(dimethylamino)-6-propan-2-yl-4-pyridinyl]methyl]piperidin-1-yl]ethanone;3-[(1-methylpyrrolidin-3-yl)methyl]-5-propan-2-ylpyridazine;3-(oxan-4-ylmethyl)-5-propan-2-ylpyridazine;5-propan-2-yl-3-(pyrrolidin-3-ylmethyl)pyridazine?
1-[4-[[2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-pyridinyl]amino]piperidin-1-yl]ethanone;1-[4-[[2-(dimethylamino)-6-propan-2-yl-4-pyridinyl]methyl]piperidin-1-yl]ethanone;3-[(1-methylpyrrolidin-3-yl)methyl]-5-propan-2-ylpyridazine;3-(oxan-4-ylmethyl)-5-propan-2-ylpyridazine;5-propan-2-yl-3-(pyrrolidin-3-ylmethyl)pyridazine has a molecular weight of 1335.93 g/mol, XLogP of 11.78, 17 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-pyridinyl]amino]piperidin-1-yl]ethanone;1-[4-[[2-(dimethylamino)-6-propan-2-yl-4-pyridinyl]methyl]piperidin-1-yl]ethanone;3-[(1-methylpyrrolidin-3-yl)methyl]-5-propan-2-ylpyridazine;3-(oxan-4-ylmethyl)-5-propan-2-ylpyridazine;5-propan-2-yl-3-(pyrrolidin-3-ylmethyl)pyridazine is sourced from PubChem (CID 158959974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).