tert-butyl N-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamate;N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,2,2-trifluoroacetyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide

C39H35F3N12O9 — CID 159435845

About tert-butyl N-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamate;N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,2,2-trifluoroacetyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide

tert-butyl N-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamate;N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,2,2-trifluoroacetyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (PubChem CID 159435845) has the molecular formula C39H35F3N12O9 and a molecular weight of 872.78 g/mol. Its IUPAC name is tert-butyl N-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamate;N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,2,2-trifluoroacetyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: tert-butyl N-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamate;N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,2,2-trifluoroacetyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
• PubChem CID: 159435845
• Molecular Formula: C39H35F3N12O9
• Molecular Weight: 872.78 g/mol
• Exact Mass: 872.26
• IUPAC Name: tert-butyl N-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamate;N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,2,2-trifluoroacetyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
• SMILES: CC(C)(C)OC(=O)Nc1c[nH]c2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc12.O=C1COc2ccc(CNC(=O)c3ncnc4c(NC(=O)C(F)(F)F)c[nH]c34)cc2N1
• InChI: InChI=1S/C21H22N6O5.C18H13F3N6O4/c1-21(2,3)32-20(30)27-13-8-22-17-16(13)24-10-25-18(17)19(29)23-7-11-4-5-14-12(6-11)26-15(28)9-31-14;19-18(20,21)17(30)27-10-5-22-14-13(10)24-7-25-15(14)16(29)23-4-8-1-2-11-9(3-8)26-12(28)6-31-11/h4-6,8,10,22H,7,9H2,1-3H3,(H,23,29)(H,26,28)(H,27,30);1-3,5,7,22H,4,6H2,(H,23,29)(H,26,28)(H,27,30)
• InChIKey: LROMSKCECYCJJM-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 285.43 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.78
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamate;N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,2,2-trifluoroacetyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?

The IUPAC name of tert-butyl N-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamate;N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,2,2-trifluoroacetyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (CID 159435845) is tert-butyl N-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamate;N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,2,2-trifluoroacetyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.

What is the SMILES notation for tert-butyl N-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamate;N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,2,2-trifluoroacetyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?

The canonical SMILES for tert-butyl N-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamate;N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,2,2-trifluoroacetyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is CC(C)(C)OC(=O)Nc1c[nH]c2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc12.O=C1COc2ccc(CNC(=O)c3ncnc4c(NC(=O)C(F)(F)F)c[nH]c34)cc2N1.

What is the InChIKey of tert-butyl N-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamate;N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,2,2-trifluoroacetyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?

The InChIKey is LROMSKCECYCJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O5.C18H13F3N6O4/c1-21(2,3)32-20(30)27-13-8-22-17-16(13)24-10-25-18(17)19(29)23-7-11-4-5-14-12(6-11)26-15(28)9-31-14;19-18(20,21)17(30)27-10-5-22-14-13(10)24-7-25-15(14)16(29)23-4-8-1-2-11-9(3-8)26-12(28)6-31-11/h4-6,8,10,22H,7,9H2,1-3H3,(H,23,29)(H,26,28)(H,27,30);1-3,5,7,22H,4,6H2,(H,23,29)(H,26,28)(H,27,30).

What are the key properties of tert-butyl N-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamate;N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,2,2-trifluoroacetyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?

tert-butyl N-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamate;N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,2,2-trifluoroacetyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 872.78 g/mol, XLogP of 4.29, 8 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamate;N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,2,2-trifluoroacetyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 159435845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).