methyl 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

C26H35N11O3 — CID 25242352

IUPACmethyl 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
SMILESCOC(=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/C26H35N11O3/c1-17-14-35(15-18(2)36(17)19(3)38)22-13-23(29-16-28-22)37-24(27)31-25(32-37)30-20-5-7-21(8-6-20)33-9-11-34(12-10-33)26(39)40-4/h5-8,13,16-18H,9-12,14-15H2,1-4H3,(H3,27,30,31,32)/t17-,18+
InChIKeyVKDQTDAJJUHHTH-HDICACEKSA-N
MW549.64 g/mol
LogP1.72
Rot. Bonds5

About methyl 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

methyl 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 25242352) has the molecular formula C26H35N11O3 and a molecular weight of 549.64 g/mol. Its IUPAC name is methyl 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 Namemethyl 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 CID25242352
Molecular FormulaC26H35N11O3
Molecular Weight549.64 g/mol
Exact Mass549.29
IUPAC Namemethyl 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
SMILESCOC(=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/C26H35N11O3/c1-17-14-35(15-18(2)36(17)19(3)38)22-13-23(29-16-28-22)37-24(27)31-25(32-37)30-20-5-7-21(8-6-20)33-9-11-34(12-10-33)26(39)40-4/h5-8,13,16-18H,9-12,14-15H2,1-4H3,(H3,27,30,31,32)/t17-,18+
InChIKeyVKDQTDAJJUHHTH-HDICACEKSA-N
XLogP1.72
TPSA150.87 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.64
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 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 methyl 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 methyl 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 25242352) is methyl 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 methyl 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 methyl 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 COC(=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 methyl 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 VKDQTDAJJUHHTH-HDICACEKSA-N. The full InChI is InChI=1S/C26H35N11O3/c1-17-14-35(15-18(2)36(17)19(3)38)22-13-23(29-16-28-22)37-24(27)31-25(32-37)30-20-5-7-21(8-6-20)33-9-11-34(12-10-33)26(39)40-4/h5-8,13,16-18H,9-12,14-15H2,1-4H3,(H3,27,30,31,32)/t17-,18+.
What are the key properties of methyl 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?
methyl 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 549.64 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 25242352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).