propyl 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

C28H39N11O3 — CID 25242363

IUPACpropyl 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
SMILESCCCOC(=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/C28H39N11O3/c1-5-14-42-28(41)36-12-10-35(11-13-36)23-8-6-22(7-9-23)32-27-33-26(29)39(34-27)25-15-24(30-18-31-25)37-16-19(2)38(21(4)40)20(3)17-37/h6-9,15,18-20H,5,10-14,16-17H2,1-4H3,(H3,29,32,33,34)/t19-,20+
InChIKeyKMRCCZRERLFIGY-BGYRXZFFSA-N
MW577.69 g/mol
LogP2.50
Rot. Bonds7

About propyl 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

propyl 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 25242363) has the molecular formula C28H39N11O3 and a molecular weight of 577.69 g/mol. Its IUPAC name is propyl 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 Namepropyl 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 CID25242363
Molecular FormulaC28H39N11O3
Molecular Weight577.69 g/mol
Exact Mass577.32
IUPAC Namepropyl 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
SMILESCCCOC(=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/C28H39N11O3/c1-5-14-42-28(41)36-12-10-35(11-13-36)23-8-6-22(7-9-23)32-27-33-26(29)39(34-27)25-15-24(30-18-31-25)37-16-19(2)38(21(4)40)20(3)17-37/h6-9,15,18-20H,5,10-14,16-17H2,1-4H3,(H3,29,32,33,34)/t19-,20+
InChIKeyKMRCCZRERLFIGY-BGYRXZFFSA-N
XLogP2.50
TPSA150.87 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.69
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze propyl 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 propyl 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 propyl 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 25242363) is propyl 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 propyl 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 propyl 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 CCCOC(=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 propyl 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 KMRCCZRERLFIGY-BGYRXZFFSA-N. The full InChI is InChI=1S/C28H39N11O3/c1-5-14-42-28(41)36-12-10-35(11-13-36)23-8-6-22(7-9-23)32-27-33-26(29)39(34-27)25-15-24(30-18-31-25)37-16-19(2)38(21(4)40)20(3)17-37/h6-9,15,18-20H,5,10-14,16-17H2,1-4H3,(H3,29,32,33,34)/t19-,20+.
What are the key properties of propyl 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?
propyl 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 577.69 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 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 25242363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).