ethyl acetate;bis((2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide)

C54H70N18O6 — CID 163203546

IUPACethyl acetate;bis((2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide)
SMILESCCOC(C)=O.COc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)CC4)cccc23)n1.COc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)CC4)cccc23)n1
InChIInChI=1S/2C25H31N9O2.C4H8O2/c2*1-16(34-12-10-32(2)11-13-34)23(35)28-20-7-5-6-17-18(14-27-22(17)20)19-8-9-26-25(29-19)30-21-15-33(3)31-24(21)36-4;1-3-6-4(2)5/h2*5-9,14-16,27H,10-13H2,1-4H3,(H,28,35)(H,26,29,30);3H2,1-2H3/t2*16-;/m11./s1
InChIKeyZLKJCHKHIZOEFG-XQAUMGQKSA-N
MW1067.27 g/mol
LogP5.94
Rot. Bonds15

About ethyl acetate;bis((2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide)

ethyl acetate;bis((2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide) (PubChem CID 163203546) has the molecular formula C54H70N18O6 and a molecular weight of 1067.27 g/mol. Its IUPAC name is ethyl acetate;bis((2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide).

Molecular Properties

Compound Nameethyl acetate;bis((2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide)
PubChem CID163203546
Molecular FormulaC54H70N18O6
Molecular Weight1067.27 g/mol
Exact Mass1066.57
IUPAC Nameethyl acetate;bis((2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide)
SMILESCCOC(C)=O.COc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)CC4)cccc23)n1.COc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)CC4)cccc23)n1
InChIInChI=1S/2C25H31N9O2.C4H8O2/c2*1-16(34-12-10-32(2)11-13-34)23(35)28-20-7-5-6-17-18(14-27-22(17)20)19-8-9-26-25(29-19)30-21-15-33(3)31-24(21)36-4;1-3-6-4(2)5/h2*5-9,14-16,27H,10-13H2,1-4H3,(H,28,35)(H,26,29,30);3H2,1-2H3/t2*16-;/m11./s1
InChIKeyZLKJCHKHIZOEFG-XQAUMGQKSA-N
XLogP5.94
TPSA258.76 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001067.27
LogP ≤ 55.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Analyze ethyl acetate;bis((2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl acetate;bis((2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide)?
The IUPAC name of ethyl acetate;bis((2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide) (CID 163203546) is ethyl acetate;bis((2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide).
What is the SMILES notation for ethyl acetate;bis((2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide)?
The canonical SMILES for ethyl acetate;bis((2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide) is CCOC(C)=O.COc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)CC4)cccc23)n1.COc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)CC4)cccc23)n1.
What is the InChIKey of ethyl acetate;bis((2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide)?
The InChIKey is ZLKJCHKHIZOEFG-XQAUMGQKSA-N. The full InChI is InChI=1S/2C25H31N9O2.C4H8O2/c2*1-16(34-12-10-32(2)11-13-34)23(35)28-20-7-5-6-17-18(14-27-22(17)20)19-8-9-26-25(29-19)30-21-15-33(3)31-24(21)36-4;1-3-6-4(2)5/h2*5-9,14-16,27H,10-13H2,1-4H3,(H,28,35)(H,26,29,30);3H2,1-2H3/t2*16-;/m11./s1.
What are the key properties of ethyl acetate;bis((2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide)?
ethyl acetate;bis((2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide) has a molecular weight of 1067.27 g/mol, XLogP of 5.94, 15 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;bis((2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide) is sourced from PubChem (CID 163203546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).