ethyl 4-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate

C27H37N11O3 — CID 25242353

IUPACethyl 4-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(Nc3nc(N)n(-c4cc(N5C[C@@H](C)N(C(C)=O)[C@@H](C)C5)ncn4)n3)cc2)CC1
InChIInChI=1S/C27H37N11O3/c1-5-41-27(40)35-12-10-34(11-13-35)22-8-6-21(7-9-22)31-26-32-25(28)38(33-26)24-14-23(29-17-30-24)36-15-18(2)37(20(4)39)19(3)16-36/h6-9,14,17-19H,5,10-13,15-16H2,1-4H3,(H3,28,31,32,33)/t18-,19+
InChIKeyMJGIVXQZETUKNE-KDURUIRLSA-N
MW563.67 g/mol
LogP2.11
Rot. Bonds6

About ethyl 4-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate

ethyl 4-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 25242353) has the molecular formula C27H37N11O3 and a molecular weight of 563.67 g/mol. Its IUPAC name is ethyl 4-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate
PubChem CID25242353
Molecular FormulaC27H37N11O3
Molecular Weight563.67 g/mol
Exact Mass563.31
IUPAC Nameethyl 4-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(Nc3nc(N)n(-c4cc(N5C[C@@H](C)N(C(C)=O)[C@@H](C)C5)ncn4)n3)cc2)CC1
InChIInChI=1S/C27H37N11O3/c1-5-41-27(40)35-12-10-34(11-13-35)22-8-6-21(7-9-22)31-26-32-25(28)38(33-26)24-14-23(29-17-30-24)36-15-18(2)37(20(4)39)19(3)16-36/h6-9,14,17-19H,5,10-13,15-16H2,1-4H3,(H3,28,31,32,33)/t18-,19+
InChIKeyMJGIVXQZETUKNE-KDURUIRLSA-N
XLogP2.11
TPSA150.87 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.67
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze ethyl 4-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate (CID 25242353) is ethyl 4-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccc(Nc3nc(N)n(-c4cc(N5C[C@@H](C)N(C(C)=O)[C@@H](C)C5)ncn4)n3)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate?
The InChIKey is MJGIVXQZETUKNE-KDURUIRLSA-N. The full InChI is InChI=1S/C27H37N11O3/c1-5-41-27(40)35-12-10-34(11-13-35)22-8-6-21(7-9-22)31-26-32-25(28)38(33-26)24-14-23(29-17-30-24)36-15-18(2)37(20(4)39)19(3)16-36/h6-9,14,17-19H,5,10-13,15-16H2,1-4H3,(H3,28,31,32,33)/t18-,19+.
What are the key properties of ethyl 4-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate?
ethyl 4-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 563.67 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 25242353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).