propan-2-yl 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 25242364

IUPACpropan-2-yl 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
SMILESCC(=O)N1[C@H](C)CN(c2cc(-n3nc(Nc4ccc(N5CCN(C(=O)OC(C)C)CC5)cc4)nc3N)ncn2)C[C@@H]1C
InChIInChI=1S/C28H39N11O3/c1-18(2)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)25-14-24(30-17-31-25)37-15-19(3)38(21(5)40)20(4)16-37/h6-9,14,17-20H,10-13,15-16H2,1-5H3,(H3,29,32,33,34)/t19-,20+
InChIKeyVZQHLKCXICLXSN-BGYRXZFFSA-N
MW577.69 g/mol
LogP2.50
Rot. Bonds6

About propan-2-yl 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

propan-2-yl 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 25242364) has the molecular formula C28H39N11O3 and a molecular weight of 577.69 g/mol. Its IUPAC name is propan-2-yl 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 Namepropan-2-yl 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 CID25242364
Molecular FormulaC28H39N11O3
Molecular Weight577.69 g/mol
Exact Mass577.32
IUPAC Namepropan-2-yl 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
SMILESCC(=O)N1[C@H](C)CN(c2cc(-n3nc(Nc4ccc(N5CCN(C(=O)OC(C)C)CC5)cc4)nc3N)ncn2)C[C@@H]1C
InChIInChI=1S/C28H39N11O3/c1-18(2)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)25-14-24(30-17-31-25)37-15-19(3)38(21(5)40)20(4)16-37/h6-9,14,17-20H,10-13,15-16H2,1-5H3,(H3,29,32,33,34)/t19-,20+
InChIKeyVZQHLKCXICLXSN-BGYRXZFFSA-N
XLogP2.50
TPSA150.87 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
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'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 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 propan-2-yl 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 25242364) is propan-2-yl 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 propan-2-yl 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 propan-2-yl 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 CC(=O)N1[C@H](C)CN(c2cc(-n3nc(Nc4ccc(N5CCN(C(=O)OC(C)C)CC5)cc4)nc3N)ncn2)C[C@@H]1C.
What is the InChIKey of propan-2-yl 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 VZQHLKCXICLXSN-BGYRXZFFSA-N. The full InChI is InChI=1S/C28H39N11O3/c1-18(2)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)25-14-24(30-17-31-25)37-15-19(3)38(21(5)40)20(4)16-37/h6-9,14,17-20H,10-13,15-16H2,1-5H3,(H3,29,32,33,34)/t19-,20+.
What are the key properties of propan-2-yl 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?
propan-2-yl 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, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 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 25242364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).