N-[4-[4-[[2-[[6-[(2,2-dimethyloxan-4-yl)methylamino]-2-[5-fluoro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]pyrimidin-4-yl]methyl]-2-methyloxan-4-yl]methylamino]pyrimidin-2-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide

C45H58F2N12O4 — CID 123831629

About N-[4-[4-[[2-[[6-[(2,2-dimethyloxan-4-yl)methylamino]-2-[5-fluoro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]pyrimidin-4-yl]methyl]-2-methyloxan-4-yl]methylamino]pyrimidin-2-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide

N-[4-[4-[[2-[[6-[(2,2-dimethyloxan-4-yl)methylamino]-2-[5-fluoro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]pyrimidin-4-yl]methyl]-2-methyloxan-4-yl]methylamino]pyrimidin-2-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide (PubChem CID 123831629) has the molecular formula C45H58F2N12O4 and a molecular weight of 869.03 g/mol. Its IUPAC name is N-[4-[4-[[2-[[6-[(2,2-dimethyloxan-4-yl)methylamino]-2-[5-fluoro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]pyrimidin-4-yl]methyl]-2-methyloxan-4-yl]methylamino]pyrimidin-2-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[[2-[[6-[(2,2-dimethyloxan-4-yl)methylamino]-2-[5-fluoro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]pyrimidin-4-yl]methyl]-2-methyloxan-4-yl]methylamino]pyrimidin-2-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide
• PubChem CID: 123831629
• Molecular Formula: C45H58F2N12O4
• Molecular Weight: 869.03 g/mol
• Exact Mass: 868.47
• IUPAC Name: N-[4-[4-[[2-[[6-[(2,2-dimethyloxan-4-yl)methylamino]-2-[5-fluoro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]pyrimidin-4-yl]methyl]-2-methyloxan-4-yl]methylamino]pyrimidin-2-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide
• SMILES: CC1(C)CC(CNc2cc(CC3(C)CC(CNc4ccnc(-c5cc(NC(=O)C6CCCNC6)ncc5F)n4)CCO3)nc(-c3cc(NC(=O)C4CCNC4)ncc3F)n2)CCO1
• InChI: InChI=1S/C45H58F2N12O4/c1-44(2)18-27(8-13-62-44)21-52-37-15-31(55-41(57-37)33-17-39(54-26-35(33)47)59-43(61)30-6-11-49-24-30)20-45(3)19-28(9-14-63-45)22-51-36-7-12-50-40(56-36)32-16-38(53-25-34(32)46)58-42(60)29-5-4-10-48-23-29/h7,12,15-17,25-30,48-49H,4-6,8-11,13-14,18-24H2,1-3H3,(H,50,51,56)(H,52,55,57)(H,53,58,60)(H,54,59,61)
• InChIKey: LEUTUCOBZPCROK-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 202.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	869.03
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[2-[[6-[(2,2-dimethyloxan-4-yl)methylamino]-2-[5-fluoro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]pyrimidin-4-yl]methyl]-2-methyloxan-4-yl]methylamino]pyrimidin-2-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide?

The IUPAC name of N-[4-[4-[[2-[[6-[(2,2-dimethyloxan-4-yl)methylamino]-2-[5-fluoro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]pyrimidin-4-yl]methyl]-2-methyloxan-4-yl]methylamino]pyrimidin-2-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide (CID 123831629) is N-[4-[4-[[2-[[6-[(2,2-dimethyloxan-4-yl)methylamino]-2-[5-fluoro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]pyrimidin-4-yl]methyl]-2-methyloxan-4-yl]methylamino]pyrimidin-2-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide.

What is the SMILES notation for N-[4-[4-[[2-[[6-[(2,2-dimethyloxan-4-yl)methylamino]-2-[5-fluoro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]pyrimidin-4-yl]methyl]-2-methyloxan-4-yl]methylamino]pyrimidin-2-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide?

The canonical SMILES for N-[4-[4-[[2-[[6-[(2,2-dimethyloxan-4-yl)methylamino]-2-[5-fluoro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]pyrimidin-4-yl]methyl]-2-methyloxan-4-yl]methylamino]pyrimidin-2-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide is CC1(C)CC(CNc2cc(CC3(C)CC(CNc4ccnc(-c5cc(NC(=O)C6CCCNC6)ncc5F)n4)CCO3)nc(-c3cc(NC(=O)C4CCNC4)ncc3F)n2)CCO1.

What is the InChIKey of N-[4-[4-[[2-[[6-[(2,2-dimethyloxan-4-yl)methylamino]-2-[5-fluoro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]pyrimidin-4-yl]methyl]-2-methyloxan-4-yl]methylamino]pyrimidin-2-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide?

The InChIKey is LEUTUCOBZPCROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58F2N12O4/c1-44(2)18-27(8-13-62-44)21-52-37-15-31(55-41(57-37)33-17-39(54-26-35(33)47)59-43(61)30-6-11-49-24-30)20-45(3)19-28(9-14-63-45)22-51-36-7-12-50-40(56-36)32-16-38(53-25-34(32)46)58-42(60)29-5-4-10-48-23-29/h7,12,15-17,25-30,48-49H,4-6,8-11,13-14,18-24H2,1-3H3,(H,50,51,56)(H,52,55,57)(H,53,58,60)(H,54,59,61).

What are the key properties of N-[4-[4-[[2-[[6-[(2,2-dimethyloxan-4-yl)methylamino]-2-[5-fluoro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]pyrimidin-4-yl]methyl]-2-methyloxan-4-yl]methylamino]pyrimidin-2-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide?

N-[4-[4-[[2-[[6-[(2,2-dimethyloxan-4-yl)methylamino]-2-[5-fluoro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]pyrimidin-4-yl]methyl]-2-methyloxan-4-yl]methylamino]pyrimidin-2-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide has a molecular weight of 869.03 g/mol, XLogP of 5.61, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[[2-[[6-[(2,2-dimethyloxan-4-yl)methylamino]-2-[5-fluoro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]pyrimidin-4-yl]methyl]-2-methyloxan-4-yl]methylamino]pyrimidin-2-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide is sourced from PubChem (CID 123831629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).