N-[8-[4-[4-[[8-[3-(cyclopropanecarbonylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]octyl]adamantane-1-carboxamide

C48H62N8O4 — CID 171445131

About N-[8-[4-[4-[[8-[3-(cyclopropanecarbonylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]octyl]adamantane-1-carboxamide

N-[8-[4-[4-[[8-[3-(cyclopropanecarbonylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]octyl]adamantane-1-carboxamide (PubChem CID 171445131) has the molecular formula C48H62N8O4 and a molecular weight of 815.08 g/mol. Its IUPAC name is N-[8-[4-[4-[[8-[3-(cyclopropanecarbonylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]octyl]adamantane-1-carboxamide.

Molecular Properties

• Compound Name: N-[8-[4-[4-[[8-[3-(cyclopropanecarbonylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]octyl]adamantane-1-carboxamide
• PubChem CID: 171445131
• Molecular Formula: C48H62N8O4
• Molecular Weight: 815.08 g/mol
• Exact Mass: 814.49
• IUPAC Name: N-[8-[4-[4-[[8-[3-(cyclopropanecarbonylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]octyl]adamantane-1-carboxamide
• SMILES: COc1cc(N2CCN(CCCCCCCCNC(=O)C34CC5CC(CC(C5)C3)C4)CC2)ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(NC(=O)C4CC4)c3)c2n1
• InChI: InChI=1S/C48H62N8O4/c1-32-22-43(57)56(39-11-9-10-37(26-39)51-45(58)36-12-13-36)44-40(32)31-50-47(53-44)52-41-15-14-38(27-42(41)60-2)55-20-18-54(19-21-55)17-8-6-4-3-5-7-16-49-46(59)48-28-33-23-34(29-48)25-35(24-33)30-48/h9-11,14-15,22,26-27,31,33-36H,3-8,12-13,16-21,23-25,28-30H2,1-2H3,(H,49,59)(H,51,58)(H,50,52,53)
• InChIKey: FEKVOZBUYRBIBA-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 133.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.08
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[8-[4-[4-[[8-[3-(cyclopropanecarbonylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]octyl]adamantane-1-carboxamide?

The IUPAC name of N-[8-[4-[4-[[8-[3-(cyclopropanecarbonylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]octyl]adamantane-1-carboxamide (CID 171445131) is N-[8-[4-[4-[[8-[3-(cyclopropanecarbonylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]octyl]adamantane-1-carboxamide.

What is the SMILES notation for N-[8-[4-[4-[[8-[3-(cyclopropanecarbonylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]octyl]adamantane-1-carboxamide?

The canonical SMILES for N-[8-[4-[4-[[8-[3-(cyclopropanecarbonylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]octyl]adamantane-1-carboxamide is COc1cc(N2CCN(CCCCCCCCNC(=O)C34CC5CC(CC(C5)C3)C4)CC2)ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(NC(=O)C4CC4)c3)c2n1.

What is the InChIKey of N-[8-[4-[4-[[8-[3-(cyclopropanecarbonylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]octyl]adamantane-1-carboxamide?

The InChIKey is FEKVOZBUYRBIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H62N8O4/c1-32-22-43(57)56(39-11-9-10-37(26-39)51-45(58)36-12-13-36)44-40(32)31-50-47(53-44)52-41-15-14-38(27-42(41)60-2)55-20-18-54(19-21-55)17-8-6-4-3-5-7-16-49-46(59)48-28-33-23-34(29-48)25-35(24-33)30-48/h9-11,14-15,22,26-27,31,33-36H,3-8,12-13,16-21,23-25,28-30H2,1-2H3,(H,49,59)(H,51,58)(H,50,52,53).

What are the key properties of N-[8-[4-[4-[[8-[3-(cyclopropanecarbonylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]octyl]adamantane-1-carboxamide?

N-[8-[4-[4-[[8-[3-(cyclopropanecarbonylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]octyl]adamantane-1-carboxamide has a molecular weight of 815.08 g/mol, XLogP of 7.99, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-[4-[4-[[8-[3-(cyclopropanecarbonylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]octyl]adamantane-1-carboxamide is sourced from PubChem (CID 171445131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).