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

C31H44N10O3 — CID 58613340

IUPAC2,2-dimethylpropyl 4-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-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)OCC(C)(C)C)CC5)cc4)nc3N)ccn2)C[C@@H]1C
InChIInChI=1S/C31H44N10O3/c1-21-18-39(19-22(2)40(21)23(3)42)27-17-26(11-12-33-27)41-28(32)35-29(36-41)34-24-7-9-25(10-8-24)37-13-15-38(16-14-37)30(43)44-20-31(4,5)6/h7-12,17,21-22H,13-16,18-20H2,1-6H3,(H3,32,34,35,36)/t21-,22+
InChIKeyYWZSTSFCOMISPP-SZPZYZBQSA-N
MW604.76 g/mol
LogP3.74
Rot. Bonds6

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

2,2-dimethylpropyl 4-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 58613340) has the molecular formula C31H44N10O3 and a molecular weight of 604.76 g/mol. Its IUPAC name is 2,2-dimethylpropyl 4-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropyl 4-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate
PubChem CID58613340
Molecular FormulaC31H44N10O3
Molecular Weight604.76 g/mol
Exact Mass604.36
IUPAC Name2,2-dimethylpropyl 4-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-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)OCC(C)(C)C)CC5)cc4)nc3N)ccn2)C[C@@H]1C
InChIInChI=1S/C31H44N10O3/c1-21-18-39(19-22(2)40(21)23(3)42)27-17-26(11-12-33-27)41-28(32)35-29(36-41)34-24-7-9-25(10-8-24)37-13-15-38(16-14-37)30(43)44-20-31(4,5)6/h7-12,17,21-22H,13-16,18-20H2,1-6H3,(H3,32,34,35,36)/t21-,22+
InChIKeyYWZSTSFCOMISPP-SZPZYZBQSA-N
XLogP3.74
TPSA137.98 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.76
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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 2,2-dimethylpropyl 4-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of 2,2-dimethylpropyl 4-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate (CID 58613340) is 2,2-dimethylpropyl 4-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for 2,2-dimethylpropyl 4-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for 2,2-dimethylpropyl 4-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-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)OCC(C)(C)C)CC5)cc4)nc3N)ccn2)C[C@@H]1C.
What is the InChIKey of 2,2-dimethylpropyl 4-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate?
The InChIKey is YWZSTSFCOMISPP-SZPZYZBQSA-N. The full InChI is InChI=1S/C31H44N10O3/c1-21-18-39(19-22(2)40(21)23(3)42)27-17-26(11-12-33-27)41-28(32)35-29(36-41)34-24-7-9-25(10-8-24)37-13-15-38(16-14-37)30(43)44-20-31(4,5)6/h7-12,17,21-22H,13-16,18-20H2,1-6H3,(H3,32,34,35,36)/t21-,22+.
What are the key properties of 2,2-dimethylpropyl 4-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate?
2,2-dimethylpropyl 4-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 604.76 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 4-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 58613340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).