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

C46H62Cl2N12O4 — CID 123997270

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

N-[5-chloro-4-[4-[[4-[[[2-[5-chloro-2-(piperidin-3-ylmethoxymethylamino)-4-pyridinyl]pyrimidin-4-yl]amino]methyl]-2-methyloxan-2-yl]methyl]-6-[(2,2-dimethyloxan-4-yl)methylamino]pyrimidin-2-yl]-2-pyridinyl]pyrrolidine-3-carboxamide (PubChem CID 123997270) has the molecular formula C46H62Cl2N12O4 and a molecular weight of 917.99 g/mol. Its IUPAC name is N-[5-chloro-4-[4-[[4-[[[2-[5-chloro-2-(piperidin-3-ylmethoxymethylamino)-4-pyridinyl]pyrimidin-4-yl]amino]methyl]-2-methyloxan-2-yl]methyl]-6-[(2,2-dimethyloxan-4-yl)methylamino]pyrimidin-2-yl]-2-pyridinyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-4-[4-[[4-[[[2-[5-chloro-2-(piperidin-3-ylmethoxymethylamino)-4-pyridinyl]pyrimidin-4-yl]amino]methyl]-2-methyloxan-2-yl]methyl]-6-[(2,2-dimethyloxan-4-yl)methylamino]pyrimidin-2-yl]-2-pyridinyl]pyrrolidine-3-carboxamide
• PubChem CID: 123997270
• Molecular Formula: C46H62Cl2N12O4
• Molecular Weight: 917.99 g/mol
• Exact Mass: 916.44
• IUPAC Name: N-[5-chloro-4-[4-[[4-[[[2-[5-chloro-2-(piperidin-3-ylmethoxymethylamino)-4-pyridinyl]pyrimidin-4-yl]amino]methyl]-2-methyloxan-2-yl]methyl]-6-[(2,2-dimethyloxan-4-yl)methylamino]pyrimidin-2-yl]-2-pyridinyl]pyrrolidine-3-carboxamide
• SMILES: CC1(C)CC(CNc2cc(CC3(C)CC(CNc4ccnc(-c5cc(NCOCC6CCCNC6)ncc5Cl)n4)CCO3)nc(-c3cc(NC(=O)C4CCNC4)ncc3Cl)n2)CCO1
• InChI: InChI=1S/C46H62Cl2N12O4/c1-45(2)18-29(8-13-63-45)22-53-40-15-33(57-43(59-40)35-17-41(55-26-37(35)48)60-44(61)32-6-11-50-24-32)20-46(3)19-30(9-14-64-46)23-52-38-7-12-51-42(58-38)34-16-39(54-25-36(34)47)56-28-62-27-31-5-4-10-49-21-31/h7,12,15-17,25-26,29-32,49-50H,4-6,8-11,13-14,18-24,27-28H2,1-3H3,(H,54,56)(H,51,52,58)(H,53,57,59)(H,55,60,61)
• InChIKey: HYPXXDLSQHJYDF-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 194.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	917.99
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[5-chloro-4-[4-[[4-[[[2-[5-chloro-2-(piperidin-3-ylmethoxymethylamino)-4-pyridinyl]pyrimidin-4-yl]amino]methyl]-2-methyloxan-2-yl]methyl]-6-[(2,2-dimethyloxan-4-yl)methylamino]pyrimidin-2-yl]-2-pyridinyl]pyrrolidine-3-carboxamide (CID 123997270) is N-[5-chloro-4-[4-[[4-[[[2-[5-chloro-2-(piperidin-3-ylmethoxymethylamino)-4-pyridinyl]pyrimidin-4-yl]amino]methyl]-2-methyloxan-2-yl]methyl]-6-[(2,2-dimethyloxan-4-yl)methylamino]pyrimidin-2-yl]-2-pyridinyl]pyrrolidine-3-carboxamide.

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

The canonical SMILES for N-[5-chloro-4-[4-[[4-[[[2-[5-chloro-2-(piperidin-3-ylmethoxymethylamino)-4-pyridinyl]pyrimidin-4-yl]amino]methyl]-2-methyloxan-2-yl]methyl]-6-[(2,2-dimethyloxan-4-yl)methylamino]pyrimidin-2-yl]-2-pyridinyl]pyrrolidine-3-carboxamide is CC1(C)CC(CNc2cc(CC3(C)CC(CNc4ccnc(-c5cc(NCOCC6CCCNC6)ncc5Cl)n4)CCO3)nc(-c3cc(NC(=O)C4CCNC4)ncc3Cl)n2)CCO1.

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

The InChIKey is HYPXXDLSQHJYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H62Cl2N12O4/c1-45(2)18-29(8-13-63-45)22-53-40-15-33(57-43(59-40)35-17-41(55-26-37(35)48)60-44(61)32-6-11-50-24-32)20-46(3)19-30(9-14-64-46)23-52-38-7-12-51-42(58-38)34-16-39(54-25-36(34)47)56-28-62-27-31-5-4-10-49-21-31/h7,12,15-17,25-26,29-32,49-50H,4-6,8-11,13-14,18-24,27-28H2,1-3H3,(H,54,56)(H,51,52,58)(H,53,57,59)(H,55,60,61).

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

N-[5-chloro-4-[4-[[4-[[[2-[5-chloro-2-(piperidin-3-ylmethoxymethylamino)-4-pyridinyl]pyrimidin-4-yl]amino]methyl]-2-methyloxan-2-yl]methyl]-6-[(2,2-dimethyloxan-4-yl)methylamino]pyrimidin-2-yl]-2-pyridinyl]pyrrolidine-3-carboxamide has a molecular weight of 917.99 g/mol, XLogP of 7.09, 17 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-4-[4-[[4-[[[2-[5-chloro-2-(piperidin-3-ylmethoxymethylamino)-4-pyridinyl]pyrimidin-4-yl]amino]methyl]-2-methyloxan-2-yl]methyl]-6-[(2,2-dimethyloxan-4-yl)methylamino]pyrimidin-2-yl]-2-pyridinyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 123997270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).