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

C75H72N18O14 — CID 159128724

About tert-butyl N-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamate;ethyl 4-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-2-phenylbutanoate;N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(2-oxo-3-phenylpyrrolidin-1-yl)-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;ethyl 4-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-2-phenylbutanoate;N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(2-oxo-3-phenylpyrrolidin-1-yl)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (PubChem CID 159128724) has the molecular formula C75H72N18O14 and a molecular weight of 1449.51 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;ethyl 4-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-2-phenylbutanoate;N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(2-oxo-3-phenylpyrrolidin-1-yl)-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;ethyl 4-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-2-phenylbutanoate;N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(2-oxo-3-phenylpyrrolidin-1-yl)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
• PubChem CID: 159128724
• Molecular Formula: C75H72N18O14
• Molecular Weight: 1449.51 g/mol
• Exact Mass: 1448.55
• IUPAC Name: tert-butyl N-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamate;ethyl 4-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-2-phenylbutanoate;N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(2-oxo-3-phenylpyrrolidin-1-yl)-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.CCOC(=O)C(CCNc1c[nH]c2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc12)c1ccccc1.O=C1COc2ccc(CNC(=O)c3ncnc4c(N5CCC(c6ccccc6)C5=O)c[nH]c34)cc2N1
• InChI: InChI=1S/C28H28N6O5.C26H22N6O4.C21H22N6O5/c1-2-38-28(37)19(18-6-4-3-5-7-18)10-11-29-21-14-30-25-24(21)32-16-33-26(25)27(36)31-13-17-8-9-22-20(12-17)34-23(35)15-39-22;33-21-13-36-20-7-6-15(10-18(20)31-21)11-28-25(34)24-23-22(29-14-30-24)19(12-27-23)32-9-8-17(26(32)35)16-4-2-1-3-5-16;1-21(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/h3-9,12,14,16,19,29-30H,2,10-11,13,15H2,1H3,(H,31,36)(H,34,35);1-7,10,12,14,17,27H,8-9,11,13H2,(H,28,34)(H,31,33);4-6,8,10,22H,7,9H2,1-3H3,(H,23,29)(H,26,28)(H,27,30)
• InChIKey: KGPLBUKKSVOZST-UHFFFAOYSA-N
• XLogP: 8.67
• TPSA: 423.97 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1449.51
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

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;ethyl 4-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-2-phenylbutanoate;N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(2-oxo-3-phenylpyrrolidin-1-yl)-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;ethyl 4-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-2-phenylbutanoate;N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(2-oxo-3-phenylpyrrolidin-1-yl)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (CID 159128724) is tert-butyl N-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamate;ethyl 4-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-2-phenylbutanoate;N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(2-oxo-3-phenylpyrrolidin-1-yl)-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;ethyl 4-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-2-phenylbutanoate;N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(2-oxo-3-phenylpyrrolidin-1-yl)-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;ethyl 4-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-2-phenylbutanoate;N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(2-oxo-3-phenylpyrrolidin-1-yl)-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.CCOC(=O)C(CCNc1c[nH]c2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc12)c1ccccc1.O=C1COc2ccc(CNC(=O)c3ncnc4c(N5CCC(c6ccccc6)C5=O)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;ethyl 4-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-2-phenylbutanoate;N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(2-oxo-3-phenylpyrrolidin-1-yl)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?

The InChIKey is KGPLBUKKSVOZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O5.C26H22N6O4.C21H22N6O5/c1-2-38-28(37)19(18-6-4-3-5-7-18)10-11-29-21-14-30-25-24(21)32-16-33-26(25)27(36)31-13-17-8-9-22-20(12-17)34-23(35)15-39-22;33-21-13-36-20-7-6-15(10-18(20)31-21)11-28-25(34)24-23-22(29-14-30-24)19(12-27-23)32-9-8-17(26(32)35)16-4-2-1-3-5-16;1-21(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/h3-9,12,14,16,19,29-30H,2,10-11,13,15H2,1H3,(H,31,36)(H,34,35);1-7,10,12,14,17,27H,8-9,11,13H2,(H,28,34)(H,31,33);4-6,8,10,22H,7,9H2,1-3H3,(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;ethyl 4-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-2-phenylbutanoate;N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(2-oxo-3-phenylpyrrolidin-1-yl)-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;ethyl 4-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-2-phenylbutanoate;N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(2-oxo-3-phenylpyrrolidin-1-yl)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 1449.51 g/mol, XLogP of 8.67, 19 rotatable bonds, 11 hydrogen bond donors, and 21 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;ethyl 4-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-2-phenylbutanoate;N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(2-oxo-3-phenylpyrrolidin-1-yl)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 159128724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).