methyl (1S)-1-[(7-amino-5-methylpyrrolo[3,2-d]pyrimidine-4-carbonyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;thiophene-3-carbonyl chloride

C24H22ClN5O4S — CID 160698061

About methyl (1S)-1-[(7-amino-5-methylpyrrolo[3,2-d]pyrimidine-4-carbonyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;thiophene-3-carbonyl chloride

methyl (1S)-1-[(7-amino-5-methylpyrrolo[3,2-d]pyrimidine-4-carbonyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;thiophene-3-carbonyl chloride (PubChem CID 160698061) has the molecular formula C24H22ClN5O4S and a molecular weight of 511.99 g/mol. Its IUPAC name is methyl (1S)-1-[(7-amino-5-methylpyrrolo[3,2-d]pyrimidine-4-carbonyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;thiophene-3-carbonyl chloride.

Molecular Properties

• Compound Name: methyl (1S)-1-[(7-amino-5-methylpyrrolo[3,2-d]pyrimidine-4-carbonyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;thiophene-3-carbonyl chloride
• PubChem CID: 160698061
• Molecular Formula: C24H22ClN5O4S
• Molecular Weight: 511.99 g/mol
• Exact Mass: 511.11
• IUPAC Name: methyl (1S)-1-[(7-amino-5-methylpyrrolo[3,2-d]pyrimidine-4-carbonyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;thiophene-3-carbonyl chloride
• SMILES: COC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1ncnc2c(N)cn(C)c12.O=C(Cl)c1ccsc1
• InChI: InChI=1S/C19H19N5O3.C5H3ClOS/c1-24-8-13(20)15-17(24)16(22-9-21-15)18(25)23-14-6-4-10-7-11(19(26)27-2)3-5-12(10)14;6-5(7)4-1-2-8-3-4/h3,5,7-9,14H,4,6,20H2,1-2H3,(H,23,25);1-3H/t14-;/m0./s1
• InChIKey: RQGDJKJKMLJRHI-UQKRIMTDSA-N
• XLogP: 3.88
• TPSA: 129.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.99
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1S)-1-[(7-amino-5-methylpyrrolo[3,2-d]pyrimidine-4-carbonyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;thiophene-3-carbonyl chloride?

The IUPAC name of methyl (1S)-1-[(7-amino-5-methylpyrrolo[3,2-d]pyrimidine-4-carbonyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;thiophene-3-carbonyl chloride (CID 160698061) is methyl (1S)-1-[(7-amino-5-methylpyrrolo[3,2-d]pyrimidine-4-carbonyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;thiophene-3-carbonyl chloride.

What is the SMILES notation for methyl (1S)-1-[(7-amino-5-methylpyrrolo[3,2-d]pyrimidine-4-carbonyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;thiophene-3-carbonyl chloride?

The canonical SMILES for methyl (1S)-1-[(7-amino-5-methylpyrrolo[3,2-d]pyrimidine-4-carbonyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;thiophene-3-carbonyl chloride is COC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1ncnc2c(N)cn(C)c12.O=C(Cl)c1ccsc1.

What is the InChIKey of methyl (1S)-1-[(7-amino-5-methylpyrrolo[3,2-d]pyrimidine-4-carbonyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;thiophene-3-carbonyl chloride?

The InChIKey is RQGDJKJKMLJRHI-UQKRIMTDSA-N. The full InChI is InChI=1S/C19H19N5O3.C5H3ClOS/c1-24-8-13(20)15-17(24)16(22-9-21-15)18(25)23-14-6-4-10-7-11(19(26)27-2)3-5-12(10)14;6-5(7)4-1-2-8-3-4/h3,5,7-9,14H,4,6,20H2,1-2H3,(H,23,25);1-3H/t14-;/m0./s1.

What are the key properties of methyl (1S)-1-[(7-amino-5-methylpyrrolo[3,2-d]pyrimidine-4-carbonyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;thiophene-3-carbonyl chloride?

methyl (1S)-1-[(7-amino-5-methylpyrrolo[3,2-d]pyrimidine-4-carbonyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;thiophene-3-carbonyl chloride has a molecular weight of 511.99 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S)-1-[(7-amino-5-methylpyrrolo[3,2-d]pyrimidine-4-carbonyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;thiophene-3-carbonyl chloride is sourced from PubChem (CID 160698061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).