N-[4-[2-[[2-[[2-[(2,2-dimethyloxan-4-yl)methylamino]-6-[2-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyrimidin-4-yl]methyl]-2-methyloxan-4-yl]methylamino]pyrimidin-4-yl]pyrimidin-2-yl]piperidine-3-carboxamide

C43H58N14O4 — CID 123308066

About N-[4-[2-[[2-[[2-[(2,2-dimethyloxan-4-yl)methylamino]-6-[2-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyrimidin-4-yl]methyl]-2-methyloxan-4-yl]methylamino]pyrimidin-4-yl]pyrimidin-2-yl]piperidine-3-carboxamide

N-[4-[2-[[2-[[2-[(2,2-dimethyloxan-4-yl)methylamino]-6-[2-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyrimidin-4-yl]methyl]-2-methyloxan-4-yl]methylamino]pyrimidin-4-yl]pyrimidin-2-yl]piperidine-3-carboxamide (PubChem CID 123308066) has the molecular formula C43H58N14O4 and a molecular weight of 835.03 g/mol. Its IUPAC name is N-[4-[2-[[2-[[2-[(2,2-dimethyloxan-4-yl)methylamino]-6-[2-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyrimidin-4-yl]methyl]-2-methyloxan-4-yl]methylamino]pyrimidin-4-yl]pyrimidin-2-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[[2-[[2-[(2,2-dimethyloxan-4-yl)methylamino]-6-[2-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyrimidin-4-yl]methyl]-2-methyloxan-4-yl]methylamino]pyrimidin-4-yl]pyrimidin-2-yl]piperidine-3-carboxamide
• PubChem CID: 123308066
• Molecular Formula: C43H58N14O4
• Molecular Weight: 835.03 g/mol
• Exact Mass: 834.48
• IUPAC Name: N-[4-[2-[[2-[[2-[(2,2-dimethyloxan-4-yl)methylamino]-6-[2-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyrimidin-4-yl]methyl]-2-methyloxan-4-yl]methylamino]pyrimidin-4-yl]pyrimidin-2-yl]piperidine-3-carboxamide
• SMILES: CC1(C)CC(CNc2nc(CC3(C)CC(CNc4nccc(-c5ccnc(NC(=O)C6CCCNC6)n5)n4)CCO3)cc(-c3ccnc(NC(=O)C4CCNC4)n3)n2)CCO1
• InChI: InChI=1S/C43H58N14O4/c1-42(2)20-27(10-17-60-42)23-50-41-51-31(19-35(55-41)34-9-16-48-40(54-34)57-37(59)30-6-13-45-26-30)22-43(3)21-28(11-18-61-43)24-49-38-46-14-7-32(52-38)33-8-15-47-39(53-33)56-36(58)29-5-4-12-44-25-29/h7-9,14-16,19,27-30,44-45H,4-6,10-13,17-18,20-26H2,1-3H3,(H,46,49,52)(H,50,51,55)(H,47,53,56,58)(H,48,54,57,59)
• InChIKey: RGNLYMHMELWJGQ-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 227.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.03
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[2-[[2-[(2,2-dimethyloxan-4-yl)methylamino]-6-[2-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyrimidin-4-yl]methyl]-2-methyloxan-4-yl]methylamino]pyrimidin-4-yl]pyrimidin-2-yl]piperidine-3-carboxamide?

The IUPAC name of N-[4-[2-[[2-[[2-[(2,2-dimethyloxan-4-yl)methylamino]-6-[2-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyrimidin-4-yl]methyl]-2-methyloxan-4-yl]methylamino]pyrimidin-4-yl]pyrimidin-2-yl]piperidine-3-carboxamide (CID 123308066) is N-[4-[2-[[2-[[2-[(2,2-dimethyloxan-4-yl)methylamino]-6-[2-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyrimidin-4-yl]methyl]-2-methyloxan-4-yl]methylamino]pyrimidin-4-yl]pyrimidin-2-yl]piperidine-3-carboxamide.

What is the SMILES notation for N-[4-[2-[[2-[[2-[(2,2-dimethyloxan-4-yl)methylamino]-6-[2-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyrimidin-4-yl]methyl]-2-methyloxan-4-yl]methylamino]pyrimidin-4-yl]pyrimidin-2-yl]piperidine-3-carboxamide?

The canonical SMILES for N-[4-[2-[[2-[[2-[(2,2-dimethyloxan-4-yl)methylamino]-6-[2-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyrimidin-4-yl]methyl]-2-methyloxan-4-yl]methylamino]pyrimidin-4-yl]pyrimidin-2-yl]piperidine-3-carboxamide is CC1(C)CC(CNc2nc(CC3(C)CC(CNc4nccc(-c5ccnc(NC(=O)C6CCCNC6)n5)n4)CCO3)cc(-c3ccnc(NC(=O)C4CCNC4)n3)n2)CCO1.

What is the InChIKey of N-[4-[2-[[2-[[2-[(2,2-dimethyloxan-4-yl)methylamino]-6-[2-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyrimidin-4-yl]methyl]-2-methyloxan-4-yl]methylamino]pyrimidin-4-yl]pyrimidin-2-yl]piperidine-3-carboxamide?

The InChIKey is RGNLYMHMELWJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H58N14O4/c1-42(2)20-27(10-17-60-42)23-50-41-51-31(19-35(55-41)34-9-16-48-40(54-34)57-37(59)30-6-13-45-26-30)22-43(3)21-28(11-18-61-43)24-49-38-46-14-7-32(52-38)33-8-15-47-39(53-33)56-36(58)29-5-4-12-44-25-29/h7-9,14-16,19,27-30,44-45H,4-6,10-13,17-18,20-26H2,1-3H3,(H,46,49,52)(H,50,51,55)(H,47,53,56,58)(H,48,54,57,59).

What are the key properties of N-[4-[2-[[2-[[2-[(2,2-dimethyloxan-4-yl)methylamino]-6-[2-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyrimidin-4-yl]methyl]-2-methyloxan-4-yl]methylamino]pyrimidin-4-yl]pyrimidin-2-yl]piperidine-3-carboxamide?

N-[4-[2-[[2-[[2-[(2,2-dimethyloxan-4-yl)methylamino]-6-[2-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyrimidin-4-yl]methyl]-2-methyloxan-4-yl]methylamino]pyrimidin-4-yl]pyrimidin-2-yl]piperidine-3-carboxamide has a molecular weight of 835.03 g/mol, XLogP of 4.12, 14 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[[2-[[2-[(2,2-dimethyloxan-4-yl)methylamino]-6-[2-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyrimidin-4-yl]methyl]-2-methyloxan-4-yl]methylamino]pyrimidin-4-yl]pyrimidin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 123308066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).