2-[[4-(2-methoxyethyl)-3-oxopyrido[3,2-b][1,4]oxazin-7-yl]amino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-6-phenylpyrimidine-5-carbonitrile

C31H38N8O3 — CID 25176115

IUPAC2-[[4-(2-methoxyethyl)-3-oxopyrido[3,2-b][1,4]oxazin-7-yl]amino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-6-phenylpyrimidine-5-carbonitrile
SMILESCOCCN1C(=O)COc2cc(Nc3nc(NC4CC(C)(C)N(C)C(C)(C)C4)c(C#N)c(-c4ccccc4)n3)cnc21
InChIInChI=1S/C31H38N8O3/c1-30(2)15-22(16-31(3,4)38(30)5)34-27-23(17-32)26(20-10-8-7-9-11-20)36-29(37-27)35-21-14-24-28(33-18-21)39(12-13-41-6)25(40)19-42-24/h7-11,14,18,22H,12-13,15-16,19H2,1-6H3,(H2,34,35,36,37)
InChIKeyNMJUPZFUPCVQIF-UHFFFAOYSA-N
MW570.70 g/mol
LogP4.59
Rot. Bonds8

About 2-[[4-(2-methoxyethyl)-3-oxopyrido[3,2-b][1,4]oxazin-7-yl]amino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-6-phenylpyrimidine-5-carbonitrile

2-[[4-(2-methoxyethyl)-3-oxopyrido[3,2-b][1,4]oxazin-7-yl]amino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-6-phenylpyrimidine-5-carbonitrile (PubChem CID 25176115) has the molecular formula C31H38N8O3 and a molecular weight of 570.70 g/mol. Its IUPAC name is 2-[[4-(2-methoxyethyl)-3-oxopyrido[3,2-b][1,4]oxazin-7-yl]amino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-6-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[4-(2-methoxyethyl)-3-oxopyrido[3,2-b][1,4]oxazin-7-yl]amino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-6-phenylpyrimidine-5-carbonitrile
PubChem CID25176115
Molecular FormulaC31H38N8O3
Molecular Weight570.70 g/mol
Exact Mass570.31
IUPAC Name2-[[4-(2-methoxyethyl)-3-oxopyrido[3,2-b][1,4]oxazin-7-yl]amino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-6-phenylpyrimidine-5-carbonitrile
SMILESCOCCN1C(=O)COc2cc(Nc3nc(NC4CC(C)(C)N(C)C(C)(C)C4)c(C#N)c(-c4ccccc4)n3)cnc21
InChIInChI=1S/C31H38N8O3/c1-30(2)15-22(16-31(3,4)38(30)5)34-27-23(17-32)26(20-10-8-7-9-11-20)36-29(37-27)35-21-14-24-28(33-18-21)39(12-13-41-6)25(40)19-42-24/h7-11,14,18,22H,12-13,15-16,19H2,1-6H3,(H2,34,35,36,37)
InChIKeyNMJUPZFUPCVQIF-UHFFFAOYSA-N
XLogP4.59
TPSA128.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.70
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[[4-(2-methoxyethyl)-3-oxopyrido[3,2-b][1,4]oxazin-7-yl]amino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-6-phenylpyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methoxyethyl)-3-oxopyrido[3,2-b][1,4]oxazin-7-yl]amino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-6-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 2-[[4-(2-methoxyethyl)-3-oxopyrido[3,2-b][1,4]oxazin-7-yl]amino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-6-phenylpyrimidine-5-carbonitrile (CID 25176115) is 2-[[4-(2-methoxyethyl)-3-oxopyrido[3,2-b][1,4]oxazin-7-yl]amino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-6-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[4-(2-methoxyethyl)-3-oxopyrido[3,2-b][1,4]oxazin-7-yl]amino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-6-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[4-(2-methoxyethyl)-3-oxopyrido[3,2-b][1,4]oxazin-7-yl]amino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-6-phenylpyrimidine-5-carbonitrile is COCCN1C(=O)COc2cc(Nc3nc(NC4CC(C)(C)N(C)C(C)(C)C4)c(C#N)c(-c4ccccc4)n3)cnc21.
What is the InChIKey of 2-[[4-(2-methoxyethyl)-3-oxopyrido[3,2-b][1,4]oxazin-7-yl]amino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-6-phenylpyrimidine-5-carbonitrile?
The InChIKey is NMJUPZFUPCVQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O3/c1-30(2)15-22(16-31(3,4)38(30)5)34-27-23(17-32)26(20-10-8-7-9-11-20)36-29(37-27)35-21-14-24-28(33-18-21)39(12-13-41-6)25(40)19-42-24/h7-11,14,18,22H,12-13,15-16,19H2,1-6H3,(H2,34,35,36,37).
What are the key properties of 2-[[4-(2-methoxyethyl)-3-oxopyrido[3,2-b][1,4]oxazin-7-yl]amino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-6-phenylpyrimidine-5-carbonitrile?
2-[[4-(2-methoxyethyl)-3-oxopyrido[3,2-b][1,4]oxazin-7-yl]amino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-6-phenylpyrimidine-5-carbonitrile has a molecular weight of 570.70 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methoxyethyl)-3-oxopyrido[3,2-b][1,4]oxazin-7-yl]amino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-6-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 25176115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).