N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]-2-[[2-methyl-4-[[[6-[2-[(4-piperidin-3-yl-2H-oxet-2-yl)amino]pyrimidin-4-yl]-2,5-dihydropyrimidin-4-yl]amino]methyl]oxan-2-yl]methyl]pyrimidin-4-yl]pyrimidin-2-yl]pyrrolidine-3-carboxamide

C45H62N14O4 — CID 123475842

About N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]-2-[[2-methyl-4-[[[6-[2-[(4-piperidin-3-yl-2H-oxet-2-yl)amino]pyrimidin-4-yl]-2,5-dihydropyrimidin-4-yl]amino]methyl]oxan-2-yl]methyl]pyrimidin-4-yl]pyrimidin-2-yl]pyrrolidine-3-carboxamide

N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]-2-[[2-methyl-4-[[[6-[2-[(4-piperidin-3-yl-2H-oxet-2-yl)amino]pyrimidin-4-yl]-2,5-dihydropyrimidin-4-yl]amino]methyl]oxan-2-yl]methyl]pyrimidin-4-yl]pyrimidin-2-yl]pyrrolidine-3-carboxamide (PubChem CID 123475842) has the molecular formula C45H62N14O4 and a molecular weight of 863.08 g/mol. Its IUPAC name is N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]-2-[[2-methyl-4-[[[6-[2-[(4-piperidin-3-yl-2H-oxet-2-yl)amino]pyrimidin-4-yl]-2,5-dihydropyrimidin-4-yl]amino]methyl]oxan-2-yl]methyl]pyrimidin-4-yl]pyrimidin-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]-2-[[2-methyl-4-[[[6-[2-[(4-piperidin-3-yl-2H-oxet-2-yl)amino]pyrimidin-4-yl]-2,5-dihydropyrimidin-4-yl]amino]methyl]oxan-2-yl]methyl]pyrimidin-4-yl]pyrimidin-2-yl]pyrrolidine-3-carboxamide
• PubChem CID: 123475842
• Molecular Formula: C45H62N14O4
• Molecular Weight: 863.08 g/mol
• Exact Mass: 862.51
• IUPAC Name: N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]-2-[[2-methyl-4-[[[6-[2-[(4-piperidin-3-yl-2H-oxet-2-yl)amino]pyrimidin-4-yl]-2,5-dihydropyrimidin-4-yl]amino]methyl]oxan-2-yl]methyl]pyrimidin-4-yl]pyrimidin-2-yl]pyrrolidine-3-carboxamide
• SMILES: CC1(C)CC(CNc2cc(-c3ccnc(NC(=O)C4CCNC4)n3)nc(CC3(C)CC(CNC4=NCN=C(c5ccnc(NC6C=C(C7CCCNC7)O6)n5)C4)CCO3)n2)CCO1
• InChI: InChI=1S/C45H62N14O4/c1-44(2)20-28(9-15-61-44)23-51-38-18-35(33-8-14-49-43(56-33)59-41(60)31-6-12-47-26-31)54-39(57-38)22-45(3)21-29(10-16-62-45)24-50-37-17-34(52-27-53-37)32-7-13-48-42(55-32)58-40-19-36(63-40)30-5-4-11-46-25-30/h7-8,13-14,18-19,28-31,40,46-47H,4-6,9-12,15-17,20-27H2,1-3H3,(H,50,53)(H,48,55,58)(H,51,54,57)(H,49,56,59,60)
• InChIKey: NWSQTVSRXANZEX-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 219.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.08
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]-2-[[2-methyl-4-[[[6-[2-[(4-piperidin-3-yl-2H-oxet-2-yl)amino]pyrimidin-4-yl]-2,5-dihydropyrimidin-4-yl]amino]methyl]oxan-2-yl]methyl]pyrimidin-4-yl]pyrimidin-2-yl]pyrrolidine-3-carboxamide?

The IUPAC name of N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]-2-[[2-methyl-4-[[[6-[2-[(4-piperidin-3-yl-2H-oxet-2-yl)amino]pyrimidin-4-yl]-2,5-dihydropyrimidin-4-yl]amino]methyl]oxan-2-yl]methyl]pyrimidin-4-yl]pyrimidin-2-yl]pyrrolidine-3-carboxamide (CID 123475842) is N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]-2-[[2-methyl-4-[[[6-[2-[(4-piperidin-3-yl-2H-oxet-2-yl)amino]pyrimidin-4-yl]-2,5-dihydropyrimidin-4-yl]amino]methyl]oxan-2-yl]methyl]pyrimidin-4-yl]pyrimidin-2-yl]pyrrolidine-3-carboxamide.

What is the SMILES notation for N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]-2-[[2-methyl-4-[[[6-[2-[(4-piperidin-3-yl-2H-oxet-2-yl)amino]pyrimidin-4-yl]-2,5-dihydropyrimidin-4-yl]amino]methyl]oxan-2-yl]methyl]pyrimidin-4-yl]pyrimidin-2-yl]pyrrolidine-3-carboxamide?

The canonical SMILES for N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]-2-[[2-methyl-4-[[[6-[2-[(4-piperidin-3-yl-2H-oxet-2-yl)amino]pyrimidin-4-yl]-2,5-dihydropyrimidin-4-yl]amino]methyl]oxan-2-yl]methyl]pyrimidin-4-yl]pyrimidin-2-yl]pyrrolidine-3-carboxamide is CC1(C)CC(CNc2cc(-c3ccnc(NC(=O)C4CCNC4)n3)nc(CC3(C)CC(CNC4=NCN=C(c5ccnc(NC6C=C(C7CCCNC7)O6)n5)C4)CCO3)n2)CCO1.

What is the InChIKey of N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]-2-[[2-methyl-4-[[[6-[2-[(4-piperidin-3-yl-2H-oxet-2-yl)amino]pyrimidin-4-yl]-2,5-dihydropyrimidin-4-yl]amino]methyl]oxan-2-yl]methyl]pyrimidin-4-yl]pyrimidin-2-yl]pyrrolidine-3-carboxamide?

The InChIKey is NWSQTVSRXANZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H62N14O4/c1-44(2)20-28(9-15-61-44)23-51-38-18-35(33-8-14-49-43(56-33)59-41(60)31-6-12-47-26-31)54-39(57-38)22-45(3)21-29(10-16-62-45)24-50-37-17-34(52-27-53-37)32-7-13-48-42(55-32)58-40-19-36(63-40)30-5-4-11-46-25-30/h7-8,13-14,18-19,28-31,40,46-47H,4-6,9-12,15-17,20-27H2,1-3H3,(H,50,53)(H,48,55,58)(H,51,54,57)(H,49,56,59,60).

What are the key properties of N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]-2-[[2-methyl-4-[[[6-[2-[(4-piperidin-3-yl-2H-oxet-2-yl)amino]pyrimidin-4-yl]-2,5-dihydropyrimidin-4-yl]amino]methyl]oxan-2-yl]methyl]pyrimidin-4-yl]pyrimidin-2-yl]pyrrolidine-3-carboxamide?

N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]-2-[[2-methyl-4-[[[6-[2-[(4-piperidin-3-yl-2H-oxet-2-yl)amino]pyrimidin-4-yl]-2,5-dihydropyrimidin-4-yl]amino]methyl]oxan-2-yl]methyl]pyrimidin-4-yl]pyrimidin-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 863.08 g/mol, XLogP of 4.11, 14 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]-2-[[2-methyl-4-[[[6-[2-[(4-piperidin-3-yl-2H-oxet-2-yl)amino]pyrimidin-4-yl]-2,5-dihydropyrimidin-4-yl]amino]methyl]oxan-2-yl]methyl]pyrimidin-4-yl]pyrimidin-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 123475842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).