3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one

C27H43N7O — CID 68770846

About 3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one

3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one (PubChem CID 68770846) has the molecular formula C27H43N7O and a molecular weight of 481.69 g/mol. Its IUPAC name is 3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one
• PubChem CID: 68770846
• Molecular Formula: C27H43N7O
• Molecular Weight: 481.69 g/mol
• Exact Mass: 481.35
• IUPAC Name: 3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one
• SMILES: CCC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CCC(Nc2ncnc3cnc(C(C)(C)C)nc23)C1=O
• InChI: InChI=1S/C27H43N7O/c1-8-9-18-14-19(33(7)17(2)3)10-11-22(18)34-13-12-20(25(34)35)31-24-23-21(29-16-30-24)15-28-26(32-23)27(4,5)6/h15-20,22H,8-14H2,1-7H3,(H,29,30,31)/t18-,19-,20?,22+/m1/s1
• InChIKey: BKFMQXYHOFOCRL-BHOLBPCMSA-N
• XLogP: 4.41
• TPSA: 87.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.69
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one?

The IUPAC name of 3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one (CID 68770846) is 3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one.

What is the SMILES notation for 3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one?

The canonical SMILES for 3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one is CCC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CCC(Nc2ncnc3cnc(C(C)(C)C)nc23)C1=O.

What is the InChIKey of 3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one?

The InChIKey is BKFMQXYHOFOCRL-BHOLBPCMSA-N. The full InChI is InChI=1S/C27H43N7O/c1-8-9-18-14-19(33(7)17(2)3)10-11-22(18)34-13-12-20(25(34)35)31-24-23-21(29-16-30-24)15-28-26(32-23)27(4,5)6/h15-20,22H,8-14H2,1-7H3,(H,29,30,31)/t18-,19-,20?,22+/m1/s1.

What are the key properties of 3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one?

3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one has a molecular weight of 481.69 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one is sourced from PubChem (CID 68770846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).