tert-butyl (1S)-1-[[[5-[(3-aminophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-hydroxymethyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate

C29H33N7O4 — CID 143344270

About tert-butyl (1S)-1-[[[5-[(3-aminophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-hydroxymethyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate

tert-butyl (1S)-1-[[[5-[(3-aminophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-hydroxymethyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 143344270) has the molecular formula C29H33N7O4 and a molecular weight of 543.63 g/mol. Its IUPAC name is tert-butyl (1S)-1-[[[5-[(3-aminophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-hydroxymethyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S)-1-[[[5-[(3-aminophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-hydroxymethyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
• PubChem CID: 143344270
• Molecular Formula: C29H33N7O4
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.26
• IUPAC Name: tert-butyl (1S)-1-[[[5-[(3-aminophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-hydroxymethyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
• SMILES: Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(O)c1cc(C(=O)NCc2cccc(N)c2)nc2ncnn12
• InChI: InChI=1S/C29H33N7O4/c1-16-19-10-11-22(21(19)9-8-20(16)27(39)40-29(2,3)4)34-26(38)24-13-23(35-28-32-15-33-36(24)28)25(37)31-14-17-6-5-7-18(30)12-17/h5-9,12-13,15,22,26,34,38H,10-11,14,30H2,1-4H3,(H,31,37)/t22-,26?/m0/s1
• InChIKey: PZSYRFIQVDXFMU-CHQVSRGASA-N
• XLogP: 3.17
• TPSA: 156.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-1-[[[5-[(3-aminophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-hydroxymethyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?

The IUPAC name of tert-butyl (1S)-1-[[[5-[(3-aminophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-hydroxymethyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (CID 143344270) is tert-butyl (1S)-1-[[[5-[(3-aminophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-hydroxymethyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.

What is the SMILES notation for tert-butyl (1S)-1-[[[5-[(3-aminophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-hydroxymethyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?

The canonical SMILES for tert-butyl (1S)-1-[[[5-[(3-aminophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-hydroxymethyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(O)c1cc(C(=O)NCc2cccc(N)c2)nc2ncnn12.

What is the InChIKey of tert-butyl (1S)-1-[[[5-[(3-aminophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-hydroxymethyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?

The InChIKey is PZSYRFIQVDXFMU-CHQVSRGASA-N. The full InChI is InChI=1S/C29H33N7O4/c1-16-19-10-11-22(21(19)9-8-20(16)27(39)40-29(2,3)4)34-26(38)24-13-23(35-28-32-15-33-36(24)28)25(37)31-14-17-6-5-7-18(30)12-17/h5-9,12-13,15,22,26,34,38H,10-11,14,30H2,1-4H3,(H,31,37)/t22-,26?/m0/s1.

What are the key properties of tert-butyl (1S)-1-[[[5-[(3-aminophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-hydroxymethyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?

tert-butyl (1S)-1-[[[5-[(3-aminophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-hydroxymethyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 543.63 g/mol, XLogP of 3.17, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S)-1-[[[5-[(3-aminophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-hydroxymethyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 143344270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).