4-tert-butyl-N-[(3S)-1-[4-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]benzamide

C33H41N9O2 — CID 68792796

IUPAC4-tert-butyl-N-[(3S)-1-[4-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]benzamide
SMILESCN1CCN(C)C(c2ccc(Nc3nc(N4CCC[C@H](NC(=O)c5ccc(C(C)(C)C)cc5)C4)nc4nccn34)cc2)C1=O
InChIInChI=1S/C33H41N9O2/c1-33(2,3)24-12-8-23(9-13-24)28(43)35-26-7-6-17-41(21-26)31-37-30-34-16-18-42(30)32(38-31)36-25-14-10-22(11-15-25)27-29(44)40(5)20-19-39(27)4/h8-16,18,26-27H,6-7,17,19-21H2,1-5H3,(H,35,43)(H,34,36,37,38)/t26-,27?/m0/s1
InChIKeyVEWDAKVMRPTOQB-QBHOUYDASA-N
MW595.75 g/mol
LogP4.01
Rot. Bonds6

About 4-tert-butyl-N-[(3S)-1-[4-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]benzamide

4-tert-butyl-N-[(3S)-1-[4-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]benzamide (PubChem CID 68792796) has the molecular formula C33H41N9O2 and a molecular weight of 595.75 g/mol. Its IUPAC name is 4-tert-butyl-N-[(3S)-1-[4-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(3S)-1-[4-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]benzamide
PubChem CID68792796
Molecular FormulaC33H41N9O2
Molecular Weight595.75 g/mol
Exact Mass595.34
IUPAC Name4-tert-butyl-N-[(3S)-1-[4-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]benzamide
SMILESCN1CCN(C)C(c2ccc(Nc3nc(N4CCC[C@H](NC(=O)c5ccc(C(C)(C)C)cc5)C4)nc4nccn34)cc2)C1=O
InChIInChI=1S/C33H41N9O2/c1-33(2,3)24-12-8-23(9-13-24)28(43)35-26-7-6-17-41(21-26)31-37-30-34-16-18-42(30)32(38-31)36-25-14-10-22(11-15-25)27-29(44)40(5)20-19-39(27)4/h8-16,18,26-27H,6-7,17,19-21H2,1-5H3,(H,35,43)(H,34,36,37,38)/t26-,27?/m0/s1
InChIKeyVEWDAKVMRPTOQB-QBHOUYDASA-N
XLogP4.01
TPSA111.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.75
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 68592595
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CID 68793103
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CID 25073378
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CID 25072763
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CID 25073376
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CID 118114831
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CID 118115154
N-[1-[7-(aminomethyl)-4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]-1H-indole-2-carboxamide
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4-tert-butyl-N-[1-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-3-yl]piperidin-3-yl]benzamide
CID 58540342

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(3S)-1-[4-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[(3S)-1-[4-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]benzamide (CID 68792796) is 4-tert-butyl-N-[(3S)-1-[4-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(3S)-1-[4-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(3S)-1-[4-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]benzamide is CN1CCN(C)C(c2ccc(Nc3nc(N4CCC[C@H](NC(=O)c5ccc(C(C)(C)C)cc5)C4)nc4nccn34)cc2)C1=O.
What is the InChIKey of 4-tert-butyl-N-[(3S)-1-[4-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]benzamide?
The InChIKey is VEWDAKVMRPTOQB-QBHOUYDASA-N. The full InChI is InChI=1S/C33H41N9O2/c1-33(2,3)24-12-8-23(9-13-24)28(43)35-26-7-6-17-41(21-26)31-37-30-34-16-18-42(30)32(38-31)36-25-14-10-22(11-15-25)27-29(44)40(5)20-19-39(27)4/h8-16,18,26-27H,6-7,17,19-21H2,1-5H3,(H,35,43)(H,34,36,37,38)/t26-,27?/m0/s1.
What are the key properties of 4-tert-butyl-N-[(3S)-1-[4-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]benzamide?
4-tert-butyl-N-[(3S)-1-[4-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]benzamide has a molecular weight of 595.75 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(3S)-1-[4-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]benzamide is sourced from PubChem (CID 68792796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).