N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,3,4,5,6-pentafluorobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide

C23H13F5N6O4 — CID 59462257

IUPACN-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,3,4,5,6-pentafluorobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESO=C1COc2ccc(CNC(=O)c3ncnc4c(NC(=O)c5c(F)c(F)c(F)c(F)c5F)c[nH]c34)cc2N1
InChIInChI=1S/C23H13F5N6O4/c24-14-13(15(25)17(27)18(28)16(14)26)22(36)34-10-5-29-20-19(10)31-7-32-21(20)23(37)30-4-8-1-2-11-9(3-8)33-12(35)6-38-11/h1-3,5,7,29H,4,6H2,(H,30,37)(H,33,35)(H,34,36)
InChIKeyYPZAMHRUYVFDRJ-UHFFFAOYSA-N
MW532.39 g/mol
LogP3.17
Rot. Bonds5

About N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,3,4,5,6-pentafluorobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide

N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,3,4,5,6-pentafluorobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (PubChem CID 59462257) has the molecular formula C23H13F5N6O4 and a molecular weight of 532.39 g/mol. Its IUPAC name is N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,3,4,5,6-pentafluorobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,3,4,5,6-pentafluorobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
PubChem CID59462257
Molecular FormulaC23H13F5N6O4
Molecular Weight532.39 g/mol
Exact Mass532.09
IUPAC NameN-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,3,4,5,6-pentafluorobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESO=C1COc2ccc(CNC(=O)c3ncnc4c(NC(=O)c5c(F)c(F)c(F)c(F)c5F)c[nH]c34)cc2N1
InChIInChI=1S/C23H13F5N6O4/c24-14-13(15(25)17(27)18(28)16(14)26)22(36)34-10-5-29-20-19(10)31-7-32-21(20)23(37)30-4-8-1-2-11-9(3-8)33-12(35)6-38-11/h1-3,5,7,29H,4,6H2,(H,30,37)(H,33,35)(H,34,36)
InChIKeyYPZAMHRUYVFDRJ-UHFFFAOYSA-N
XLogP3.17
TPSA138.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.39
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,3,4,5,6-pentafluorobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The IUPAC name of N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,3,4,5,6-pentafluorobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (CID 59462257) is N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,3,4,5,6-pentafluorobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,3,4,5,6-pentafluorobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The canonical SMILES for N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,3,4,5,6-pentafluorobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is O=C1COc2ccc(CNC(=O)c3ncnc4c(NC(=O)c5c(F)c(F)c(F)c(F)c5F)c[nH]c34)cc2N1.
What is the InChIKey of N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,3,4,5,6-pentafluorobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The InChIKey is YPZAMHRUYVFDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F5N6O4/c24-14-13(15(25)17(27)18(28)16(14)26)22(36)34-10-5-29-20-19(10)31-7-32-21(20)23(37)30-4-8-1-2-11-9(3-8)33-12(35)6-38-11/h1-3,5,7,29H,4,6H2,(H,30,37)(H,33,35)(H,34,36).
What are the key properties of N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,3,4,5,6-pentafluorobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,3,4,5,6-pentafluorobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 532.39 g/mol, XLogP of 3.17, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,3,4,5,6-pentafluorobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 59462257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).