4-[5-[[8-[3-[2-(dimethylamino)ethylamino]phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-2-pyridinyl]-N-(3-tricyclo[3.3.1.03,7]nonanyl)piperazine-1-carboxamide

C38H48N10O3 — CID 174180379

About 4-[5-[[8-[3-[2-(dimethylamino)ethylamino]phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-2-pyridinyl]-N-(3-tricyclo[3.3.1.03,7]nonanyl)piperazine-1-carboxamide

4-[5-[[8-[3-[2-(dimethylamino)ethylamino]phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-2-pyridinyl]-N-(3-tricyclo[3.3.1.03,7]nonanyl)piperazine-1-carboxamide (PubChem CID 174180379) has the molecular formula C38H48N10O3 and a molecular weight of 692.87 g/mol. Its IUPAC name is 4-[5-[[8-[3-[2-(dimethylamino)ethylamino]phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-2-pyridinyl]-N-(3-tricyclo[3.3.1.03,7]nonanyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[5-[[8-[3-[2-(dimethylamino)ethylamino]phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-2-pyridinyl]-N-(3-tricyclo[3.3.1.03,7]nonanyl)piperazine-1-carboxamide
• PubChem CID: 174180379
• Molecular Formula: C38H48N10O3
• Molecular Weight: 692.87 g/mol
• Exact Mass: 692.39
• IUPAC Name: 4-[5-[[8-[3-[2-(dimethylamino)ethylamino]phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-2-pyridinyl]-N-(3-tricyclo[3.3.1.03,7]nonanyl)piperazine-1-carboxamide
• SMILES: COc1nc(N2CCN(C(=O)NC34CC5CC(CC3C5)C4)CC2)ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(NCCN(C)C)c3)c2n1
• InChI: InChI=1S/C38H48N10O3/c1-24-16-33(49)48(29-7-5-6-28(20-29)39-10-11-45(2)3)34-30(24)23-40-36(43-34)41-31-8-9-32(42-35(31)51-4)46-12-14-47(15-13-46)37(50)44-38-21-25-17-26(22-38)19-27(38)18-25/h5-9,16,20,23,25-27,39H,10-15,17-19,21-22H2,1-4H3,(H,44,50)(H,40,41,43)
• InChIKey: FOCHOEARIBEPNH-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 132.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.87
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[8-[3-[2-(dimethylamino)ethylamino]phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-2-pyridinyl]-N-(3-tricyclo[3.3.1.03,7]nonanyl)piperazine-1-carboxamide?

The IUPAC name of 4-[5-[[8-[3-[2-(dimethylamino)ethylamino]phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-2-pyridinyl]-N-(3-tricyclo[3.3.1.03,7]nonanyl)piperazine-1-carboxamide (CID 174180379) is 4-[5-[[8-[3-[2-(dimethylamino)ethylamino]phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-2-pyridinyl]-N-(3-tricyclo[3.3.1.03,7]nonanyl)piperazine-1-carboxamide.

What is the SMILES notation for 4-[5-[[8-[3-[2-(dimethylamino)ethylamino]phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-2-pyridinyl]-N-(3-tricyclo[3.3.1.03,7]nonanyl)piperazine-1-carboxamide?

The canonical SMILES for 4-[5-[[8-[3-[2-(dimethylamino)ethylamino]phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-2-pyridinyl]-N-(3-tricyclo[3.3.1.03,7]nonanyl)piperazine-1-carboxamide is COc1nc(N2CCN(C(=O)NC34CC5CC(CC3C5)C4)CC2)ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(NCCN(C)C)c3)c2n1.

What is the InChIKey of 4-[5-[[8-[3-[2-(dimethylamino)ethylamino]phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-2-pyridinyl]-N-(3-tricyclo[3.3.1.03,7]nonanyl)piperazine-1-carboxamide?

The InChIKey is FOCHOEARIBEPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N10O3/c1-24-16-33(49)48(29-7-5-6-28(20-29)39-10-11-45(2)3)34-30(24)23-40-36(43-34)41-31-8-9-32(42-35(31)51-4)46-12-14-47(15-13-46)37(50)44-38-21-25-17-26(22-38)19-27(38)18-25/h5-9,16,20,23,25-27,39H,10-15,17-19,21-22H2,1-4H3,(H,44,50)(H,40,41,43).

What are the key properties of 4-[5-[[8-[3-[2-(dimethylamino)ethylamino]phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-2-pyridinyl]-N-(3-tricyclo[3.3.1.03,7]nonanyl)piperazine-1-carboxamide?

4-[5-[[8-[3-[2-(dimethylamino)ethylamino]phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-2-pyridinyl]-N-(3-tricyclo[3.3.1.03,7]nonanyl)piperazine-1-carboxamide has a molecular weight of 692.87 g/mol, XLogP of 4.62, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[8-[3-[2-(dimethylamino)ethylamino]phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-2-pyridinyl]-N-(3-tricyclo[3.3.1.03,7]nonanyl)piperazine-1-carboxamide is sourced from PubChem (CID 174180379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).