2-(1-adamantyl)-N-[12-[4-[4-[[8-[3-(azetidin-3-ylmethylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]dodecyl]acetamide

C53H75N9O3 — CID 169275150

About 2-(1-adamantyl)-N-[12-[4-[4-[[8-[3-(azetidin-3-ylmethylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]dodecyl]acetamide

2-(1-adamantyl)-N-[12-[4-[4-[[8-[3-(azetidin-3-ylmethylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]dodecyl]acetamide (PubChem CID 169275150) has the molecular formula C53H75N9O3 and a molecular weight of 886.24 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[12-[4-[4-[[8-[3-(azetidin-3-ylmethylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]dodecyl]acetamide.

Molecular Properties

• Compound Name: 2-(1-adamantyl)-N-[12-[4-[4-[[8-[3-(azetidin-3-ylmethylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]dodecyl]acetamide
• PubChem CID: 169275150
• Molecular Formula: C53H75N9O3
• Molecular Weight: 886.24 g/mol
• Exact Mass: 885.60
• IUPAC Name: 2-(1-adamantyl)-N-[12-[4-[4-[[8-[3-(azetidin-3-ylmethylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]dodecyl]acetamide
• SMILES: COc1cc(N2CCN(CCCCCCCCCCCCNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(NCC4CNC4)c3)c2n1
• InChI: InChI=1S/C53H75N9O3/c1-38-24-50(64)62(45-15-13-14-43(28-45)56-36-42-34-54-35-42)51-46(38)37-57-52(59-51)58-47-17-16-44(29-48(47)65-2)61-22-20-60(21-23-61)19-12-10-8-6-4-3-5-7-9-11-18-55-49(63)33-53-30-39-25-40(31-53)27-41(26-39)32-53/h13-17,24,28-29,37,39-42,54,56H,3-12,18-23,25-27,30-36H2,1-2H3,(H,55,63)(H,57,58,59)
• InChIKey: KCXKLHUMLWHQLG-UHFFFAOYSA-N
• XLogP: 9.22
• TPSA: 128.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.24
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[12-[4-[4-[[8-[3-(azetidin-3-ylmethylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]dodecyl]acetamide?

The IUPAC name of 2-(1-adamantyl)-N-[12-[4-[4-[[8-[3-(azetidin-3-ylmethylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]dodecyl]acetamide (CID 169275150) is 2-(1-adamantyl)-N-[12-[4-[4-[[8-[3-(azetidin-3-ylmethylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]dodecyl]acetamide.

What is the SMILES notation for 2-(1-adamantyl)-N-[12-[4-[4-[[8-[3-(azetidin-3-ylmethylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]dodecyl]acetamide?

The canonical SMILES for 2-(1-adamantyl)-N-[12-[4-[4-[[8-[3-(azetidin-3-ylmethylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]dodecyl]acetamide is COc1cc(N2CCN(CCCCCCCCCCCCNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(NCC4CNC4)c3)c2n1.

What is the InChIKey of 2-(1-adamantyl)-N-[12-[4-[4-[[8-[3-(azetidin-3-ylmethylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]dodecyl]acetamide?

The InChIKey is KCXKLHUMLWHQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H75N9O3/c1-38-24-50(64)62(45-15-13-14-43(28-45)56-36-42-34-54-35-42)51-46(38)37-57-52(59-51)58-47-17-16-44(29-48(47)65-2)61-22-20-60(21-23-61)19-12-10-8-6-4-3-5-7-9-11-18-55-49(63)33-53-30-39-25-40(31-53)27-41(26-39)32-53/h13-17,24,28-29,37,39-42,54,56H,3-12,18-23,25-27,30-36H2,1-2H3,(H,55,63)(H,57,58,59).

What are the key properties of 2-(1-adamantyl)-N-[12-[4-[4-[[8-[3-(azetidin-3-ylmethylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]dodecyl]acetamide?

2-(1-adamantyl)-N-[12-[4-[4-[[8-[3-(azetidin-3-ylmethylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]dodecyl]acetamide has a molecular weight of 886.24 g/mol, XLogP of 9.22, 23 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantyl)-N-[12-[4-[4-[[8-[3-(azetidin-3-ylmethylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]dodecyl]acetamide is sourced from PubChem (CID 169275150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).