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

C43H58N14O4 — CID 123524032

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

N-[6-[6-[[2-[[4-[(2,2-dimethyloxan-4-yl)methylamino]-6-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyrimidin-2-yl]methyl]-2-methyloxan-4-yl]methylamino]pyrimidin-4-yl]pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 123524032) has the molecular formula C43H58N14O4 and a molecular weight of 835.03 g/mol. Its IUPAC name is N-[6-[6-[[2-[[4-[(2,2-dimethyloxan-4-yl)methylamino]-6-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyrimidin-2-yl]methyl]-2-methyloxan-4-yl]methylamino]pyrimidin-4-yl]pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[6-[6-[[2-[[4-[(2,2-dimethyloxan-4-yl)methylamino]-6-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyrimidin-2-yl]methyl]-2-methyloxan-4-yl]methylamino]pyrimidin-4-yl]pyrimidin-4-yl]piperidine-3-carboxamide
• PubChem CID: 123524032
• Molecular Formula: C43H58N14O4
• Molecular Weight: 835.03 g/mol
• Exact Mass: 834.48
• IUPAC Name: N-[6-[6-[[2-[[4-[(2,2-dimethyloxan-4-yl)methylamino]-6-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyrimidin-2-yl]methyl]-2-methyloxan-4-yl]methylamino]pyrimidin-4-yl]pyrimidin-4-yl]piperidine-3-carboxamide
• SMILES: CC1(C)CC(CNc2cc(-c3cc(NC(=O)C4CCNC4)ncn3)nc(CC3(C)CC(CNc4cc(-c5cc(NC(=O)C6CCCNC6)ncn5)ncn4)CCO3)n2)CCO1
• InChI: InChI=1S/C43H58N14O4/c1-42(2)17-27(7-11-60-42)20-47-36-16-34(33-15-38(53-26-50-33)57-41(59)30-6-10-45-23-30)54-39(55-36)19-43(3)18-28(8-12-61-43)21-46-35-13-31(48-24-51-35)32-14-37(52-25-49-32)56-40(58)29-5-4-9-44-22-29/h13-16,24-30,44-45H,4-12,17-23H2,1-3H3,(H,46,48,51)(H,47,54,55)(H,49,52,56,58)(H,50,53,57,59)
• InChIKey: UWYLSBNXHWVLGV-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-[6-[6-[[2-[[4-[(2,2-dimethyloxan-4-yl)methylamino]-6-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyrimidin-2-yl]methyl]-2-methyloxan-4-yl]methylamino]pyrimidin-4-yl]pyrimidin-4-yl]piperidine-3-carboxamide?

The IUPAC name of N-[6-[6-[[2-[[4-[(2,2-dimethyloxan-4-yl)methylamino]-6-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyrimidin-2-yl]methyl]-2-methyloxan-4-yl]methylamino]pyrimidin-4-yl]pyrimidin-4-yl]piperidine-3-carboxamide (CID 123524032) is N-[6-[6-[[2-[[4-[(2,2-dimethyloxan-4-yl)methylamino]-6-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyrimidin-2-yl]methyl]-2-methyloxan-4-yl]methylamino]pyrimidin-4-yl]pyrimidin-4-yl]piperidine-3-carboxamide.

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

The canonical SMILES for N-[6-[6-[[2-[[4-[(2,2-dimethyloxan-4-yl)methylamino]-6-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyrimidin-2-yl]methyl]-2-methyloxan-4-yl]methylamino]pyrimidin-4-yl]pyrimidin-4-yl]piperidine-3-carboxamide is CC1(C)CC(CNc2cc(-c3cc(NC(=O)C4CCNC4)ncn3)nc(CC3(C)CC(CNc4cc(-c5cc(NC(=O)C6CCCNC6)ncn5)ncn4)CCO3)n2)CCO1.

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

The InChIKey is UWYLSBNXHWVLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H58N14O4/c1-42(2)17-27(7-11-60-42)20-47-36-16-34(33-15-38(53-26-50-33)57-41(59)30-6-10-45-23-30)54-39(55-36)19-43(3)18-28(8-12-61-43)21-46-35-13-31(48-24-51-35)32-14-37(52-25-49-32)56-40(58)29-5-4-9-44-22-29/h13-16,24-30,44-45H,4-12,17-23H2,1-3H3,(H,46,48,51)(H,47,54,55)(H,49,52,56,58)(H,50,53,57,59).

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

N-[6-[6-[[2-[[4-[(2,2-dimethyloxan-4-yl)methylamino]-6-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyrimidin-2-yl]methyl]-2-methyloxan-4-yl]methylamino]pyrimidin-4-yl]pyrimidin-4-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-[6-[6-[[2-[[4-[(2,2-dimethyloxan-4-yl)methylamino]-6-[6-(pyrrolidine-3-carbonylamino)pyrimidin-4-yl]pyrimidin-2-yl]methyl]-2-methyloxan-4-yl]methylamino]pyrimidin-4-yl]pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 123524032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).