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

C29H31N7O4 — CID 59461835

IUPACtert-butyl (1S)-1-[[5-[(3-aminophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2cccc(N)c2)nc2ncnn12
InChIInChI=1S/C29H31N7O4/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/h5-9,12-13,15,22H,10-11,14,30H2,1-4H3,(H,31,37)(H,34,38)/t22-/m0/s1
InChIKeyOCYWPBAEGRQVSX-QFIPXVFZSA-N
MW541.61 g/mol
LogP3.32
Rot. Bonds6

About tert-butyl (1S)-1-[[5-[(3-aminophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]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]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 59461835) has the molecular formula C29H31N7O4 and a molecular weight of 541.61 g/mol. Its IUPAC name is tert-butyl (1S)-1-[[5-[(3-aminophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-1-[[5-[(3-aminophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID59461835
Molecular FormulaC29H31N7O4
Molecular Weight541.61 g/mol
Exact Mass541.24
IUPAC Nametert-butyl (1S)-1-[[5-[(3-aminophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2cccc(N)c2)nc2ncnn12
InChIInChI=1S/C29H31N7O4/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/h5-9,12-13,15,22H,10-11,14,30H2,1-4H3,(H,31,37)(H,34,38)/t22-/m0/s1
InChIKeyOCYWPBAEGRQVSX-QFIPXVFZSA-N
XLogP3.32
TPSA153.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.61
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-1-[[5-[(3-aminophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]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]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (CID 59461835) is tert-butyl (1S)-1-[[5-[(3-aminophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]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]pyrimidine-7-carbonyl]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]pyrimidine-7-carbonyl]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]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is OCYWPBAEGRQVSX-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H31N7O4/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/h5-9,12-13,15,22H,10-11,14,30H2,1-4H3,(H,31,37)(H,34,38)/t22-/m0/s1.
What are the key properties of tert-butyl (1S)-1-[[5-[(3-aminophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]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]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 541.61 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 9 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]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 59461835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).