2-[2-[4-[N-(2-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetyl]-2-[4-[3-(hydroxymethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-[2-[4-(1,3-oxazol-5-yl)anilino]-4-(oxolan-2-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxobutanal

C74H72N18O9 — CID 87484155

About 2-[2-[4-[N-(2-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetyl]-2-[4-[3-(hydroxymethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-[2-[4-(1,3-oxazol-5-yl)anilino]-4-(oxolan-2-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxobutanal

2-[2-[4-[N-(2-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetyl]-2-[4-[3-(hydroxymethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-[2-[4-(1,3-oxazol-5-yl)anilino]-4-(oxolan-2-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxobutanal (PubChem CID 87484155) has the molecular formula C74H72N18O9 and a molecular weight of 1357.51 g/mol. Its IUPAC name is 2-[2-[4-[N-(2-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetyl]-2-[4-[3-(hydroxymethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-[2-[4-(1,3-oxazol-5-yl)anilino]-4-(oxolan-2-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxobutanal.

Molecular Properties

• Compound Name: 2-[2-[4-[N-(2-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetyl]-2-[4-[3-(hydroxymethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-[2-[4-(1,3-oxazol-5-yl)anilino]-4-(oxolan-2-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxobutanal
• PubChem CID: 87484155
• Molecular Formula: C74H72N18O9
• Molecular Weight: 1357.51 g/mol
• Exact Mass: 1356.57
• IUPAC Name: 2-[2-[4-[N-(2-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetyl]-2-[4-[3-(hydroxymethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-[2-[4-(1,3-oxazol-5-yl)anilino]-4-(oxolan-2-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxobutanal
• SMILES: O=CC(C(=O)CN1CCc2nc(Nc3ccc(-c4cnco4)cc3)nc(NCC3CCCO3)c2C1)(C(=O)CN1CCc2nc(Nc3ccc(-c4cnco4)cc3)nc(N(CCO)c3ccccc3)c2C1)N1CCc2nc(Nc3ccc(-c4cnco4)cc3)nc(Nc3cccc(CO)c3)c2C1
• InChI: InChI=1S/C74H72N18O9/c93-30-29-92(55-8-2-1-3-9-55)70-59-38-90(27-24-62(59)85-73(88-70)82-53-21-15-50(16-22-53)65-36-77-46-101-65)41-67(97)74(43-95,91-28-25-61-58(39-91)69(79-54-7-4-6-47(32-54)42-94)87-72(84-61)81-52-19-13-49(14-20-52)64-35-76-45-100-64)66(96)40-89-26-23-60-57(37-89)68(78-33-56-10-5-31-98-56)86-71(83-60)80-51-17-11-48(12-18-51)63-34-75-44-99-63/h1-4,6-9,11-22,32,34-36,43-46,56,93-94H,5,10,23-31,33,37-42H2,(H,82,85,88)(H2,78,80,83,86)(H2,79,81,84,87)
• InChIKey: IWLTWPZWXPMOOW-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 329.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 27
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1357.51
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[N-(2-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetyl]-2-[4-[3-(hydroxymethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-[2-[4-(1,3-oxazol-5-yl)anilino]-4-(oxolan-2-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxobutanal?

The IUPAC name of 2-[2-[4-[N-(2-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetyl]-2-[4-[3-(hydroxymethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-[2-[4-(1,3-oxazol-5-yl)anilino]-4-(oxolan-2-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxobutanal (CID 87484155) is 2-[2-[4-[N-(2-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetyl]-2-[4-[3-(hydroxymethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-[2-[4-(1,3-oxazol-5-yl)anilino]-4-(oxolan-2-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxobutanal.

What is the SMILES notation for 2-[2-[4-[N-(2-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetyl]-2-[4-[3-(hydroxymethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-[2-[4-(1,3-oxazol-5-yl)anilino]-4-(oxolan-2-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxobutanal?

The canonical SMILES for 2-[2-[4-[N-(2-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetyl]-2-[4-[3-(hydroxymethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-[2-[4-(1,3-oxazol-5-yl)anilino]-4-(oxolan-2-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxobutanal is O=CC(C(=O)CN1CCc2nc(Nc3ccc(-c4cnco4)cc3)nc(NCC3CCCO3)c2C1)(C(=O)CN1CCc2nc(Nc3ccc(-c4cnco4)cc3)nc(N(CCO)c3ccccc3)c2C1)N1CCc2nc(Nc3ccc(-c4cnco4)cc3)nc(Nc3cccc(CO)c3)c2C1.

What is the InChIKey of 2-[2-[4-[N-(2-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetyl]-2-[4-[3-(hydroxymethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-[2-[4-(1,3-oxazol-5-yl)anilino]-4-(oxolan-2-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxobutanal?

The InChIKey is IWLTWPZWXPMOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H72N18O9/c93-30-29-92(55-8-2-1-3-9-55)70-59-38-90(27-24-62(59)85-73(88-70)82-53-21-15-50(16-22-53)65-36-77-46-101-65)41-67(97)74(43-95,91-28-25-61-58(39-91)69(79-54-7-4-6-47(32-54)42-94)87-72(84-61)81-52-19-13-49(14-20-52)64-35-76-45-100-64)66(96)40-89-26-23-60-57(37-89)68(78-33-56-10-5-31-98-56)86-71(83-60)80-51-17-11-48(12-18-51)63-34-75-44-99-63/h1-4,6-9,11-22,32,34-36,43-46,56,93-94H,5,10,23-31,33,37-42H2,(H,82,85,88)(H2,78,80,83,86)(H2,79,81,84,87).

What are the key properties of 2-[2-[4-[N-(2-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetyl]-2-[4-[3-(hydroxymethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-[2-[4-(1,3-oxazol-5-yl)anilino]-4-(oxolan-2-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxobutanal?

2-[2-[4-[N-(2-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetyl]-2-[4-[3-(hydroxymethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-[2-[4-(1,3-oxazol-5-yl)anilino]-4-(oxolan-2-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxobutanal has a molecular weight of 1357.51 g/mol, XLogP of 9.76, 27 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[N-(2-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetyl]-2-[4-[3-(hydroxymethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-[2-[4-(1,3-oxazol-5-yl)anilino]-4-(oxolan-2-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxobutanal is sourced from PubChem (CID 87484155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).