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

C28H27N7O4 — CID 70317967

IUPACprop-2-enyl (1S)-1-[[5-[(4-aminophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
SMILESC=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(N)cc2)nc2ncnn12
InChIInChI=1S/C28H27N7O4/c1-3-12-39-27(38)20-8-9-21-19(16(20)2)10-11-22(21)33-26(37)24-13-23(34-28-31-15-32-35(24)28)25(36)30-14-17-4-6-18(29)7-5-17/h3-9,13,15,22H,1,10-12,14,29H2,2H3,(H,30,36)(H,33,37)/t22-/m0/s1
InChIKeyWWLBUYHPJYUDKE-QFIPXVFZSA-N
MW525.57 g/mol
LogP2.71
Rot. Bonds8

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

prop-2-enyl (1S)-1-[[5-[(4-aminophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 70317967) has the molecular formula C28H27N7O4 and a molecular weight of 525.57 g/mol. Its IUPAC name is prop-2-enyl (1S)-1-[[5-[(4-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 Nameprop-2-enyl (1S)-1-[[5-[(4-aminophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID70317967
Molecular FormulaC28H27N7O4
Molecular Weight525.57 g/mol
Exact Mass525.21
IUPAC Nameprop-2-enyl (1S)-1-[[5-[(4-aminophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
SMILESC=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(N)cc2)nc2ncnn12
InChIInChI=1S/C28H27N7O4/c1-3-12-39-27(38)20-8-9-21-19(16(20)2)10-11-22(21)33-26(37)24-13-23(34-28-31-15-32-35(24)28)25(36)30-14-17-4-6-18(29)7-5-17/h3-9,13,15,22H,1,10-12,14,29H2,2H3,(H,30,36)(H,33,37)/t22-/m0/s1
InChIKeyWWLBUYHPJYUDKE-QFIPXVFZSA-N
XLogP2.71
TPSA153.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.57
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (1S)-1-[[5-[(4-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 prop-2-enyl (1S)-1-[[5-[(4-aminophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (CID 70317967) is prop-2-enyl (1S)-1-[[5-[(4-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 prop-2-enyl (1S)-1-[[5-[(4-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 prop-2-enyl (1S)-1-[[5-[(4-aminophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is C=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(N)cc2)nc2ncnn12.
What is the InChIKey of prop-2-enyl (1S)-1-[[5-[(4-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 WWLBUYHPJYUDKE-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H27N7O4/c1-3-12-39-27(38)20-8-9-21-19(16(20)2)10-11-22(21)33-26(37)24-13-23(34-28-31-15-32-35(24)28)25(36)30-14-17-4-6-18(29)7-5-17/h3-9,13,15,22H,1,10-12,14,29H2,2H3,(H,30,36)(H,33,37)/t22-/m0/s1.
What are the key properties of prop-2-enyl (1S)-1-[[5-[(4-aminophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
prop-2-enyl (1S)-1-[[5-[(4-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 525.57 g/mol, XLogP of 2.71, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (1S)-1-[[5-[(4-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 70317967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).