tert-butyl (3R)-3-(4-aminoanilino)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrimidine-2,4-diamine

C48H66N14O4 — CID 167644916

About tert-butyl (3R)-3-(4-aminoanilino)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrimidine-2,4-diamine

tert-butyl (3R)-3-(4-aminoanilino)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrimidine-2,4-diamine (PubChem CID 167644916) has the molecular formula C48H66N14O4 and a molecular weight of 903.15 g/mol. Its IUPAC name is tert-butyl (3R)-3-(4-aminoanilino)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-(4-aminoanilino)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrimidine-2,4-diamine
• PubChem CID: 167644916
• Molecular Formula: C48H66N14O4
• Molecular Weight: 903.15 g/mol
• Exact Mass: 902.54
• IUPAC Name: tert-butyl (3R)-3-(4-aminoanilino)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrimidine-2,4-diamine
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H](N)C1.CC(C)(C)OC(=O)N1CC[C@@H](Nc2ccc(N)cc2)C1.Cc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(N[C@@H]5CCNC5)cc4)n3)n2)n1
• InChI: InChI=1S/C24H25N9.C15H23N3O2.C9H18N2O2/c1-16-3-2-4-20(28-16)23-26-13-10-21(32-23)31-22-11-14-27-24(33-22)30-18-7-5-17(6-8-18)29-19-9-12-25-15-19;1-15(2,3)20-14(19)18-9-8-13(10-18)17-12-6-4-11(16)5-7-12;1-9(2,3)13-8(12)11-5-4-7(10)6-11/h2-8,10-11,13-14,19,25,29H,9,12,15H2,1H3,(H2,26,27,30,31,32,33);4-7,13,17H,8-10,16H2,1-3H3;7H,4-6,10H2,1-3H3/t19-;13-;7-/m111/s1
• InChIKey: PSMRZGNGNOFLSV-CPKUQDQRSA-N
• XLogP: 7.54
• TPSA: 235.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	903.15
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(4-aminoanilino)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrimidine-2,4-diamine?

The IUPAC name of tert-butyl (3R)-3-(4-aminoanilino)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrimidine-2,4-diamine (CID 167644916) is tert-butyl (3R)-3-(4-aminoanilino)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for tert-butyl (3R)-3-(4-aminoanilino)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for tert-butyl (3R)-3-(4-aminoanilino)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrimidine-2,4-diamine is CC(C)(C)OC(=O)N1CC[C@@H](N)C1.CC(C)(C)OC(=O)N1CC[C@@H](Nc2ccc(N)cc2)C1.Cc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(N[C@@H]5CCNC5)cc4)n3)n2)n1.

What is the InChIKey of tert-butyl (3R)-3-(4-aminoanilino)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrimidine-2,4-diamine?

The InChIKey is PSMRZGNGNOFLSV-CPKUQDQRSA-N. The full InChI is InChI=1S/C24H25N9.C15H23N3O2.C9H18N2O2/c1-16-3-2-4-20(28-16)23-26-13-10-21(32-23)31-22-11-14-27-24(33-22)30-18-7-5-17(6-8-18)29-19-9-12-25-15-19;1-15(2,3)20-14(19)18-9-8-13(10-18)17-12-6-4-11(16)5-7-12;1-9(2,3)13-8(12)11-5-4-7(10)6-11/h2-8,10-11,13-14,19,25,29H,9,12,15H2,1H3,(H2,26,27,30,31,32,33);4-7,13,17H,8-10,16H2,1-3H3;7H,4-6,10H2,1-3H3/t19-;13-;7-/m111/s1.

What are the key properties of tert-butyl (3R)-3-(4-aminoanilino)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrimidine-2,4-diamine?

tert-butyl (3R)-3-(4-aminoanilino)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrimidine-2,4-diamine has a molecular weight of 903.15 g/mol, XLogP of 7.54, 9 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-(4-aminoanilino)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 167644916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).