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

C32H39N9O2 — CID 68592595

IUPAC4-tert-butyl-N-[1-[4-[4-(piperazine-1-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC2CCCN(c3nc(Nc4ccc(C(=O)N5CCNCC5)cc4)n4ccnc4n3)C2)cc1
InChIInChI=1S/C32H39N9O2/c1-32(2,3)24-10-6-22(7-11-24)27(42)35-26-5-4-17-40(21-26)30-37-29-34-16-20-41(29)31(38-30)36-25-12-8-23(9-13-25)28(43)39-18-14-33-15-19-39/h6-13,16,20,26,33H,4-5,14-15,17-19,21H2,1-3H3,(H,35,42)(H,34,36,37,38)
InChIKeyNOTIXATYDMDNGG-UHFFFAOYSA-N
MW581.73 g/mol
LogP3.61
Rot. Bonds6

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

4-tert-butyl-N-[1-[4-[4-(piperazine-1-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]benzamide (PubChem CID 68592595) has the molecular formula C32H39N9O2 and a molecular weight of 581.73 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-[4-[4-(piperazine-1-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[1-[4-[4-(piperazine-1-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]benzamide
PubChem CID68592595
Molecular FormulaC32H39N9O2
Molecular Weight581.73 g/mol
Exact Mass581.32
IUPAC Name4-tert-butyl-N-[1-[4-[4-(piperazine-1-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC2CCCN(c3nc(Nc4ccc(C(=O)N5CCNCC5)cc4)n4ccnc4n3)C2)cc1
InChIInChI=1S/C32H39N9O2/c1-32(2,3)24-10-6-22(7-11-24)27(42)35-26-5-4-17-40(21-26)30-37-29-34-16-20-41(29)31(38-30)36-25-12-8-23(9-13-25)28(43)39-18-14-33-15-19-39/h6-13,16,20,26,33H,4-5,14-15,17-19,21H2,1-3H3,(H,35,42)(H,34,36,37,38)
InChIKeyNOTIXATYDMDNGG-UHFFFAOYSA-N
XLogP3.61
TPSA119.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.73
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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
4-[ethyl(methyl)amino]-N-[1-[4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]benzamide
CID 68793103
4-tert-butyl-N-[(3R)-1-[4-[4-(3-hydroxyazetidine-1-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]benzamide
CID 25073378
2-(3-benzamidopiperidin-1-yl)-4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazine-7-carboxamide
CID 68593947
4-tert-butyl-N-[(3R)-1-[4-[4-[[(3S)-pyrrolidin-3-yl]carbamoyl]anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]benzamide
CID 25072763
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
CID 68593483
4-[ethyl(methyl)amino]-N-[1-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-9-ium-2-yl]piperidin-3-yl]benzamide
CID 123157809
4-tert-butyl-N-[(3R)-1-[4-[4-[2-hydroxyethyl(methyl)carbamoyl]anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]benzamide
CID 25073376
N-[1-[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]imidazo[1,2-a]pyridine-6-carboxamide
CID 118115009
3-[(3R)-3-aminopiperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide;3-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide
CID 159456829
N-[1-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 75182932
4-bromo-N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]benzamide
CID 108550518

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[1-[4-[4-(piperazine-1-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[1-[4-[4-(piperazine-1-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]benzamide (CID 68592595) is 4-tert-butyl-N-[1-[4-[4-(piperazine-1-carbonyl)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-[1-[4-[4-(piperazine-1-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[1-[4-[4-(piperazine-1-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]benzamide is CC(C)(C)c1ccc(C(=O)NC2CCCN(c3nc(Nc4ccc(C(=O)N5CCNCC5)cc4)n4ccnc4n3)C2)cc1.
What is the InChIKey of 4-tert-butyl-N-[1-[4-[4-(piperazine-1-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]benzamide?
The InChIKey is NOTIXATYDMDNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N9O2/c1-32(2,3)24-10-6-22(7-11-24)27(42)35-26-5-4-17-40(21-26)30-37-29-34-16-20-41(29)31(38-30)36-25-12-8-23(9-13-25)28(43)39-18-14-33-15-19-39/h6-13,16,20,26,33H,4-5,14-15,17-19,21H2,1-3H3,(H,35,42)(H,34,36,37,38).
What are the key properties of 4-tert-butyl-N-[1-[4-[4-(piperazine-1-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]benzamide?
4-tert-butyl-N-[1-[4-[4-(piperazine-1-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]benzamide has a molecular weight of 581.73 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[1-[4-[4-(piperazine-1-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]benzamide is sourced from PubChem (CID 68592595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).