4-chloro-5H-cyclopenta[d]pyrimidin-2-amine;methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate;methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate;methyl 4-(bromomethyl)-3-methoxybenzoate;pentan-1-amine

C59H72BrCl2N13O9 — CID 157495773

About 4-chloro-5H-cyclopenta[d]pyrimidin-2-amine;methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate;methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate;methyl 4-(bromomethyl)-3-methoxybenzoate;pentan-1-amine

4-chloro-5H-cyclopenta[d]pyrimidin-2-amine;methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate;methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate;methyl 4-(bromomethyl)-3-methoxybenzoate;pentan-1-amine (PubChem CID 157495773) has the molecular formula C59H72BrCl2N13O9 and a molecular weight of 1258.12 g/mol. Its IUPAC name is 4-chloro-5H-cyclopenta[d]pyrimidin-2-amine;methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate;methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate;methyl 4-(bromomethyl)-3-methoxybenzoate;pentan-1-amine.

Molecular Properties

• Compound Name: 4-chloro-5H-cyclopenta[d]pyrimidin-2-amine;methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate;methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate;methyl 4-(bromomethyl)-3-methoxybenzoate;pentan-1-amine
• PubChem CID: 157495773
• Molecular Formula: C59H72BrCl2N13O9
• Molecular Weight: 1258.12 g/mol
• Exact Mass: 1255.41
• IUPAC Name: 4-chloro-5H-cyclopenta[d]pyrimidin-2-amine;methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate;methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate;methyl 4-(bromomethyl)-3-methoxybenzoate;pentan-1-amine
• SMILES: CCCCCN.CCCCCNc1nc(N)nc2ccn(Cc3ccc(C(=O)OC)cc3OC)c12.COC(=O)c1ccc(CBr)c(OC)c1.COC(=O)c1ccc(Cn2ccc3nc(N)nc(Cl)c32)c(OC)c1.Nc1nc(Cl)c2c(n1)C=CC2
• InChI: InChI=1S/C21H27N5O3.C16H15ClN4O3.C10H11BrO3.C7H6ClN3.C5H13N/c1-4-5-6-10-23-19-18-16(24-21(22)25-19)9-11-26(18)13-15-8-7-14(20(27)29-3)12-17(15)28-2;1-23-12-7-9(15(22)24-2)3-4-10(12)8-21-6-5-11-13(21)14(17)20-16(18)19-11;1-13-9-5-7(10(12)14-2)3-4-8(9)6-11;8-6-4-2-1-3-5(4)10-7(9)11-6;1-2-3-4-5-6/h7-9,11-12H,4-6,10,13H2,1-3H3,(H3,22,23,24,25);3-7H,8H2,1-2H3,(H2,18,19,20);3-5H,6H2,1-2H3;1,3H,2H2,(H2,9,10,11);2-6H2,1H3
• InChIKey: BXUYPVRJIUSLRA-UHFFFAOYSA-N
• XLogP: 10.76
• TPSA: 309.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1258.12
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5H-cyclopenta[d]pyrimidin-2-amine;methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate;methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate;methyl 4-(bromomethyl)-3-methoxybenzoate;pentan-1-amine?

The IUPAC name of 4-chloro-5H-cyclopenta[d]pyrimidin-2-amine;methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate;methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate;methyl 4-(bromomethyl)-3-methoxybenzoate;pentan-1-amine (CID 157495773) is 4-chloro-5H-cyclopenta[d]pyrimidin-2-amine;methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate;methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate;methyl 4-(bromomethyl)-3-methoxybenzoate;pentan-1-amine.

What is the SMILES notation for 4-chloro-5H-cyclopenta[d]pyrimidin-2-amine;methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate;methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate;methyl 4-(bromomethyl)-3-methoxybenzoate;pentan-1-amine?

The canonical SMILES for 4-chloro-5H-cyclopenta[d]pyrimidin-2-amine;methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate;methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate;methyl 4-(bromomethyl)-3-methoxybenzoate;pentan-1-amine is CCCCCN.CCCCCNc1nc(N)nc2ccn(Cc3ccc(C(=O)OC)cc3OC)c12.COC(=O)c1ccc(CBr)c(OC)c1.COC(=O)c1ccc(Cn2ccc3nc(N)nc(Cl)c32)c(OC)c1.Nc1nc(Cl)c2c(n1)C=CC2.

What is the InChIKey of 4-chloro-5H-cyclopenta[d]pyrimidin-2-amine;methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate;methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate;methyl 4-(bromomethyl)-3-methoxybenzoate;pentan-1-amine?

The InChIKey is BXUYPVRJIUSLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3.C16H15ClN4O3.C10H11BrO3.C7H6ClN3.C5H13N/c1-4-5-6-10-23-19-18-16(24-21(22)25-19)9-11-26(18)13-15-8-7-14(20(27)29-3)12-17(15)28-2;1-23-12-7-9(15(22)24-2)3-4-10(12)8-21-6-5-11-13(21)14(17)20-16(18)19-11;1-13-9-5-7(10(12)14-2)3-4-8(9)6-11;8-6-4-2-1-3-5(4)10-7(9)11-6;1-2-3-4-5-6/h7-9,11-12H,4-6,10,13H2,1-3H3,(H3,22,23,24,25);3-7H,8H2,1-2H3,(H2,18,19,20);3-5H,6H2,1-2H3;1,3H,2H2,(H2,9,10,11);2-6H2,1H3.

What are the key properties of 4-chloro-5H-cyclopenta[d]pyrimidin-2-amine;methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate;methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate;methyl 4-(bromomethyl)-3-methoxybenzoate;pentan-1-amine?

4-chloro-5H-cyclopenta[d]pyrimidin-2-amine;methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate;methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate;methyl 4-(bromomethyl)-3-methoxybenzoate;pentan-1-amine has a molecular weight of 1258.12 g/mol, XLogP of 10.76, 19 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5H-cyclopenta[d]pyrimidin-2-amine;methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate;methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate;methyl 4-(bromomethyl)-3-methoxybenzoate;pentan-1-amine is sourced from PubChem (CID 157495773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).