Tert-butyl 8-methyl-7-[2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl-(2-morpholin-4-ylethyl)amino]-3-pyridinyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

C₃₇H₅₁N₉O₆ — CID 170324885

About Tert-butyl 8-methyl-7-[2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl-(2-morpholin-4-ylethyl)amino]-3-pyridinyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

Tert-butyl 8-methyl-7-[2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl-(2-morpholin-4-ylethyl)amino]-3-pyridinyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 170324885) has the molecular formula C₃₇H₅₁N₉O₆ and a molecular weight of 717.87 g/mol. Its IUPAC name is tert-butyl 8-methyl-7-[2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl-(2-morpholin-4-ylethyl)amino]-3-pyridinyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 8-methyl-7-[2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl-(2-morpholin-4-ylethyl)amino]-3-pyridinyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• PubChem CID: 170324885
• Molecular Formula: C₃₇H₅₁N₉O₆
• Molecular Weight: 717.87 g/mol
• Exact Mass: 717.40
• IUPAC Name: tert-butyl 8-methyl-7-[2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl-(2-morpholin-4-ylethyl)amino]-3-pyridinyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• SMILES: Cc1cc(Nc2ncc3c(n2)CN(c2cnc4c(c2C)N(C(=O)OC(C)(C)C)CCO4)CC3)cnc1N(CCN1CCOCC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C37H51N9O6/c1-24-19-27(21-38-31(24)46(35(48)52-37(6,7)8)12-11-43-13-16-49-17-14-43)41-33-40-20-26-9-10-44(23-28(26)42-33)29-22-39-32-30(25(29)2)45(15-18-50-32)34(47)51-36(3,4)5/h19-22H,9-18,23H2,1-8H3,(H,40,41,42)
• InChIKey: SZABRYCYQSUVOS-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 147.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	717.87
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 8-methyl-7-[2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl-(2-morpholin-4-ylethyl)amino]-3-pyridinyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The IUPAC name of Tert-butyl 8-methyl-7-[2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl-(2-morpholin-4-ylethyl)amino]-3-pyridinyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 170324885) is tert-butyl 8-methyl-7-[2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl-(2-morpholin-4-ylethyl)amino]-3-pyridinyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

What is the SMILES notation for Tert-butyl 8-methyl-7-[2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl-(2-morpholin-4-ylethyl)amino]-3-pyridinyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The canonical SMILES for Tert-butyl 8-methyl-7-[2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl-(2-morpholin-4-ylethyl)amino]-3-pyridinyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is Cc1cc(Nc2ncc3c(n2)CN(c2cnc4c(c2C)N(C(=O)OC(C)(C)C)CCO4)CC3)cnc1N(CCN1CCOCC1)C(=O)OC(C)(C)C.

What is the InChIKey of Tert-butyl 8-methyl-7-[2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl-(2-morpholin-4-ylethyl)amino]-3-pyridinyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The InChIKey is SZABRYCYQSUVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51N9O6/c1-24-19-27(21-38-31(24)46(35(48)52-37(6,7)8)12-11-43-13-16-49-17-14-43)41-33-40-20-26-9-10-44(23-28(26)42-33)29-22-39-32-30(25(29)2)45(15-18-50-32)34(47)51-36(3,4)5/h19-22H,9-18,23H2,1-8H3,(H,40,41,42).

What are the key properties of Tert-butyl 8-methyl-7-[2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl-(2-morpholin-4-ylethyl)amino]-3-pyridinyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

Tert-butyl 8-methyl-7-[2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl-(2-morpholin-4-ylethyl)amino]-3-pyridinyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate has a molecular weight of 717.87 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 8-methyl-7-[2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl-(2-morpholin-4-ylethyl)amino]-3-pyridinyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 170324885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170324885 — identifiers, structure, computed properties (public domain)

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