ethane;1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone;1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-pyrrolidin-1-ylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone

C43H60N12O2 — CID 144740186

IUPACethane;1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone;1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-pyrrolidin-1-ylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone
SMILESCC.CC(=O)N1CCC(c2cc(Nc3cc(C)ccn3)nc(N3CCCC3)n2)C1.CC(=O)N1CCC(c2cc(Nc3cc(C)ccn3)nc(N3CCCCC3)n2)C1
InChIInChI=1S/C21H28N6O.C20H26N6O.C2H6/c1-15-6-8-22-19(12-15)24-20-13-18(17-7-11-27(14-17)16(2)28)23-21(25-20)26-9-4-3-5-10-26;1-14-5-7-21-18(11-14)23-19-12-17(16-6-10-26(13-16)15(2)27)22-20(24-19)25-8-3-4-9-25;1-2/h6,8,12-13,17H,3-5,7,9-11,14H2,1-2H3,(H,22,23,24,25);5,7,11-12,16H,3-4,6,8-10,13H2,1-2H3,(H,21,22,23,24);1-2H3
InChIKeyKJVXFZOAJQOJEH-UHFFFAOYSA-N
MW777.04 g/mol
LogP7.14
Rot. Bonds8

About ethane;1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone;1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-pyrrolidin-1-ylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone

ethane;1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone;1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-pyrrolidin-1-ylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone (PubChem CID 144740186) has the molecular formula C43H60N12O2 and a molecular weight of 777.04 g/mol. Its IUPAC name is ethane;1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone;1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-pyrrolidin-1-ylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Nameethane;1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone;1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-pyrrolidin-1-ylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone
PubChem CID144740186
Molecular FormulaC43H60N12O2
Molecular Weight777.04 g/mol
Exact Mass776.50
IUPAC Nameethane;1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone;1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-pyrrolidin-1-ylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone
SMILESCC.CC(=O)N1CCC(c2cc(Nc3cc(C)ccn3)nc(N3CCCC3)n2)C1.CC(=O)N1CCC(c2cc(Nc3cc(C)ccn3)nc(N3CCCCC3)n2)C1
InChIInChI=1S/C21H28N6O.C20H26N6O.C2H6/c1-15-6-8-22-19(12-15)24-20-13-18(17-7-11-27(14-17)16(2)28)23-21(25-20)26-9-4-3-5-10-26;1-14-5-7-21-18(11-14)23-19-12-17(16-6-10-26(13-16)15(2)27)22-20(24-19)25-8-3-4-9-25;1-2/h6,8,12-13,17H,3-5,7,9-11,14H2,1-2H3,(H,22,23,24,25);5,7,11-12,16H,3-4,6,8-10,13H2,1-2H3,(H,21,22,23,24);1-2H3
InChIKeyKJVXFZOAJQOJEH-UHFFFAOYSA-N
XLogP7.14
TPSA148.50 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.04
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze ethane;1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone;1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-pyrrolidin-1-ylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone;1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-pyrrolidin-1-ylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of ethane;1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone;1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-pyrrolidin-1-ylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone (CID 144740186) is ethane;1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone;1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-pyrrolidin-1-ylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for ethane;1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone;1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-pyrrolidin-1-ylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for ethane;1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone;1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-pyrrolidin-1-ylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone is CC.CC(=O)N1CCC(c2cc(Nc3cc(C)ccn3)nc(N3CCCC3)n2)C1.CC(=O)N1CCC(c2cc(Nc3cc(C)ccn3)nc(N3CCCCC3)n2)C1.
What is the InChIKey of ethane;1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone;1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-pyrrolidin-1-ylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is KJVXFZOAJQOJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O.C20H26N6O.C2H6/c1-15-6-8-22-19(12-15)24-20-13-18(17-7-11-27(14-17)16(2)28)23-21(25-20)26-9-4-3-5-10-26;1-14-5-7-21-18(11-14)23-19-12-17(16-6-10-26(13-16)15(2)27)22-20(24-19)25-8-3-4-9-25;1-2/h6,8,12-13,17H,3-5,7,9-11,14H2,1-2H3,(H,22,23,24,25);5,7,11-12,16H,3-4,6,8-10,13H2,1-2H3,(H,21,22,23,24);1-2H3.
What are the key properties of ethane;1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone;1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-pyrrolidin-1-ylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
ethane;1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone;1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-pyrrolidin-1-ylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 777.04 g/mol, XLogP of 7.14, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone;1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-pyrrolidin-1-ylpyrimidin-4-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 144740186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).