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

C46H59Cl2N11O4 — CID 123220614

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

N-[5-chloro-4-[6-[[2-[[4-[5-chloro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]pyrimidin-4-yl]-2-pyridinyl]piperidine-3-carboxamide (PubChem CID 123220614) has the molecular formula C46H59Cl2N11O4 and a molecular weight of 900.96 g/mol. Its IUPAC name is N-[5-chloro-4-[6-[[2-[[4-[5-chloro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]pyrimidin-4-yl]-2-pyridinyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-4-[6-[[2-[[4-[5-chloro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]pyrimidin-4-yl]-2-pyridinyl]piperidine-3-carboxamide
• PubChem CID: 123220614
• Molecular Formula: C46H59Cl2N11O4
• Molecular Weight: 900.96 g/mol
• Exact Mass: 899.41
• IUPAC Name: N-[5-chloro-4-[6-[[2-[[4-[5-chloro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]pyrimidin-4-yl]-2-pyridinyl]piperidine-3-carboxamide
• SMILES: CC1(C)CC(CNc2cc(-c3cc(NC(=O)C4CCNC4)ncc3Cl)cc(CC3(C)CC(CNc4cc(-c5cc(NC(=O)C6CCCNC6)ncc5Cl)ncn4)CCO3)n2)CCO1
• InChI: InChI=1S/C46H59Cl2N11O4/c1-45(2)18-28(7-11-62-45)21-52-40-14-32(34-15-41(53-25-36(34)47)58-44(61)31-6-10-50-24-31)13-33(57-40)20-46(3)19-29(8-12-63-46)22-51-39-17-38(55-27-56-39)35-16-42(54-26-37(35)48)59-43(60)30-5-4-9-49-23-30/h13-17,25-31,49-50H,4-12,18-24H2,1-3H3,(H,52,57)(H,51,55,56)(H,53,58,61)(H,54,59,60)
• InChIKey: BKUBGBYWMSRMAF-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 189.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	900.96
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of N-[5-chloro-4-[6-[[2-[[4-[5-chloro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]pyrimidin-4-yl]-2-pyridinyl]piperidine-3-carboxamide (CID 123220614) is N-[5-chloro-4-[6-[[2-[[4-[5-chloro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]pyrimidin-4-yl]-2-pyridinyl]piperidine-3-carboxamide.

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

The canonical SMILES for N-[5-chloro-4-[6-[[2-[[4-[5-chloro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]pyrimidin-4-yl]-2-pyridinyl]piperidine-3-carboxamide is CC1(C)CC(CNc2cc(-c3cc(NC(=O)C4CCNC4)ncc3Cl)cc(CC3(C)CC(CNc4cc(-c5cc(NC(=O)C6CCCNC6)ncc5Cl)ncn4)CCO3)n2)CCO1.

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

The InChIKey is BKUBGBYWMSRMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H59Cl2N11O4/c1-45(2)18-28(7-11-62-45)21-52-40-14-32(34-15-41(53-25-36(34)47)58-44(61)31-6-10-50-24-31)13-33(57-40)20-46(3)19-29(8-12-63-46)22-51-39-17-38(55-27-56-39)35-16-42(54-26-37(35)48)59-43(60)30-5-4-9-49-23-30/h13-17,25-31,49-50H,4-12,18-24H2,1-3H3,(H,52,57)(H,51,55,56)(H,53,58,61)(H,54,59,60).

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

N-[5-chloro-4-[6-[[2-[[4-[5-chloro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]pyrimidin-4-yl]-2-pyridinyl]piperidine-3-carboxamide has a molecular weight of 900.96 g/mol, XLogP of 7.25, 14 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-4-[6-[[2-[[4-[5-chloro-2-(pyrrolidine-3-carbonylamino)-4-pyridinyl]-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]methyl]-2-methyloxan-4-yl]methylamino]pyrimidin-4-yl]-2-pyridinyl]piperidine-3-carboxamide is sourced from PubChem (CID 123220614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).