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

C32H39N9O2 — CID 24936376

IUPAC4-tert-butyl-N-[(3R)-1-[4-[4-(piperazine-1-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)N[C@@H]2CCCN(c3nc(Nc4ccc(C(=O)N5CCNCC5)cc4)c4nccn4n3)C2)cc1
InChIInChI=1S/C32H39N9O2/c1-32(2,3)24-10-6-22(7-11-24)29(42)36-26-5-4-17-40(21-26)31-37-27(28-34-16-20-41(28)38-31)35-25-12-8-23(9-13-25)30(43)39-18-14-33-15-19-39/h6-13,16,20,26,33H,4-5,14-15,17-19,21H2,1-3H3,(H,36,42)(H,35,37,38)/t26-/m1/s1
InChIKeyOMPKPNASJNVVGE-AREMUKBSSA-N
MW581.73 g/mol
LogP3.61
Rot. Bonds6

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

4-tert-butyl-N-[(3R)-1-[4-[4-(piperazine-1-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]benzamide (PubChem CID 24936376) has the molecular formula C32H39N9O2 and a molecular weight of 581.73 g/mol. Its IUPAC name is 4-tert-butyl-N-[(3R)-1-[4-[4-(piperazine-1-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(3R)-1-[4-[4-(piperazine-1-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]benzamide
PubChem CID24936376
Molecular FormulaC32H39N9O2
Molecular Weight581.73 g/mol
Exact Mass581.32
IUPAC Name4-tert-butyl-N-[(3R)-1-[4-[4-(piperazine-1-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)N[C@@H]2CCCN(c3nc(Nc4ccc(C(=O)N5CCNCC5)cc4)c4nccn4n3)C2)cc1
InChIInChI=1S/C32H39N9O2/c1-32(2,3)24-10-6-22(7-11-24)29(42)36-26-5-4-17-40(21-26)31-37-27(28-34-16-20-41(28)38-31)35-25-12-8-23(9-13-25)30(43)39-18-14-33-15-19-39/h6-13,16,20,26,33H,4-5,14-15,17-19,21H2,1-3H3,(H,36,42)(H,35,37,38)/t26-/m1/s1
InChIKeyOMPKPNASJNVVGE-AREMUKBSSA-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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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(3R)-1-[4-[4-(piperazine-1-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[(3R)-1-[4-[4-(piperazine-1-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]benzamide (CID 24936376) is 4-tert-butyl-N-[(3R)-1-[4-[4-(piperazine-1-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(3R)-1-[4-[4-(piperazine-1-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(3R)-1-[4-[4-(piperazine-1-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]benzamide is CC(C)(C)c1ccc(C(=O)N[C@@H]2CCCN(c3nc(Nc4ccc(C(=O)N5CCNCC5)cc4)c4nccn4n3)C2)cc1.
What is the InChIKey of 4-tert-butyl-N-[(3R)-1-[4-[4-(piperazine-1-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]benzamide?
The InChIKey is OMPKPNASJNVVGE-AREMUKBSSA-N. The full InChI is InChI=1S/C32H39N9O2/c1-32(2,3)24-10-6-22(7-11-24)29(42)36-26-5-4-17-40(21-26)31-37-27(28-34-16-20-41(28)38-31)35-25-12-8-23(9-13-25)30(43)39-18-14-33-15-19-39/h6-13,16,20,26,33H,4-5,14-15,17-19,21H2,1-3H3,(H,36,42)(H,35,37,38)/t26-/m1/s1.
What are the key properties of 4-tert-butyl-N-[(3R)-1-[4-[4-(piperazine-1-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]benzamide?
4-tert-butyl-N-[(3R)-1-[4-[4-(piperazine-1-carbonyl)anilino]imidazo[2,1-f][1,2,4]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-[(3R)-1-[4-[4-(piperazine-1-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]benzamide is sourced from PubChem (CID 24936376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).