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

C32H39N9O2 — CID 25072763

IUPAC4-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
SMILESCC(C)(C)c1ccc(C(=O)N[C@@H]2CCCN(c3nc(Nc4ccc(C(=O)N[C@H]5CCNC5)cc4)c4nccn4n3)C2)cc1
InChIInChI=1S/C32H39N9O2/c1-32(2,3)23-10-6-21(7-11-23)30(43)37-26-5-4-17-40(20-26)31-38-27(28-34-16-18-41(28)39-31)35-24-12-8-22(9-13-24)29(42)36-25-14-15-33-19-25/h6-13,16,18,25-26,33H,4-5,14-15,17,19-20H2,1-3H3,(H,36,42)(H,37,43)(H,35,38,39)/t25-,26+/m0/s1
InChIKeyXSGDPXCLEVTOLU-IZZNHLLZSA-N
MW581.73 g/mol
LogP3.66
Rot. Bonds7

About 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

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 (PubChem CID 25072763) 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-[[(3S)-pyrrolidin-3-yl]carbamoyl]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-[[(3S)-pyrrolidin-3-yl]carbamoyl]anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]benzamide
PubChem CID25072763
Molecular FormulaC32H39N9O2
Molecular Weight581.73 g/mol
Exact Mass581.32
IUPAC Name4-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
SMILESCC(C)(C)c1ccc(C(=O)N[C@@H]2CCCN(c3nc(Nc4ccc(C(=O)N[C@H]5CCNC5)cc4)c4nccn4n3)C2)cc1
InChIInChI=1S/C32H39N9O2/c1-32(2,3)23-10-6-21(7-11-23)30(43)37-26-5-4-17-40(20-26)31-38-27(28-34-16-18-41(28)39-31)35-24-12-8-22(9-13-24)29(42)36-25-14-15-33-19-25/h6-13,16,18,25-26,33H,4-5,14-15,17,19-20H2,1-3H3,(H,36,42)(H,37,43)(H,35,38,39)/t25-,26+/m0/s1
InChIKeyXSGDPXCLEVTOLU-IZZNHLLZSA-N
XLogP3.66
TPSA128.58 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.73
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

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
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
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
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
5-[(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
CID 118114831
5-[3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
CID 118115154
4-tert-butyl-N-[3-oxo-3-(piperidin-3-ylamino)propyl]benzamide
CID 119426239
3-[3-(4-tert-butylanilino)piperidin-1-yl]-5-(4-methylanilino)-1,2,4-triazine-6-carboxamide
CID 118143159
4-[ethyl(methyl)amino]-N-[1-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-9-ium-2-yl]piperidin-3-yl]benzamide
CID 123157809
5-(4-cyanoanilino)-3-[(3R)-3-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-1,2,4-triazine-6-carboxamide
CID 118114478
N-[[1-[4-[4-(morpholine-4-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]methylidene]-1H-indole-2-carboxamide
CID 145480310
4-amino-N-[(3S)-piperidin-3-yl]benzamide
CID 89225185

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc(C(=O)N[C@@H]2CCCN(c3nc(Nc4ccc(C(=O)N[C@H]5CCNC5)cc4)c4nccn4n3)C2)cc1.
What is the InChIKey of 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?
The InChIKey is XSGDPXCLEVTOLU-IZZNHLLZSA-N. The full InChI is InChI=1S/C32H39N9O2/c1-32(2,3)23-10-6-21(7-11-23)30(43)37-26-5-4-17-40(20-26)31-38-27(28-34-16-18-41(28)39-31)35-24-12-8-22(9-13-24)29(42)36-25-14-15-33-19-25/h6-13,16,18,25-26,33H,4-5,14-15,17,19-20H2,1-3H3,(H,36,42)(H,37,43)(H,35,38,39)/t25-,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 581.73 g/mol, XLogP of 3.66, 7 rotatable bonds, 4 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-[[(3S)-pyrrolidin-3-yl]carbamoyl]anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]benzamide is sourced from PubChem (CID 25072763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).