N-[1-[(1S,3R,4R,7S)-5-[6-(dimethylamino)pyrimidin-4-yl]-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide

C34H46N9O5P — CID 163429897

About N-[1-[(1S,3R,4R,7S)-5-[6-(dimethylamino)pyrimidin-4-yl]-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide

N-[1-[(1S,3R,4R,7S)-5-[6-(dimethylamino)pyrimidin-4-yl]-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide (PubChem CID 163429897) has the molecular formula C34H46N9O5P and a molecular weight of 691.77 g/mol. Its IUPAC name is N-[1-[(1S,3R,4R,7S)-5-[6-(dimethylamino)pyrimidin-4-yl]-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(1S,3R,4R,7S)-5-[6-(dimethylamino)pyrimidin-4-yl]-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
• PubChem CID: 163429897
• Molecular Formula: C34H46N9O5P
• Molecular Weight: 691.77 g/mol
• Exact Mass: 691.34
• IUPAC Name: N-[1-[(1S,3R,4R,7S)-5-[6-(dimethylamino)pyrimidin-4-yl]-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
• SMILES: [C-]#[N+]CCOP(O[C@H]1[C@@H]2[C@H](n3cc(C)c(NC(=O)c4ccccc4)nc3=O)O[C@@]1(CC)CN2c1cc(N(C)C)ncn1)N(C(C)C)C(C)C
• InChI: InChI=1S/C34H46N9O5P/c1-10-34-20-42(27-18-26(40(8)9)36-21-37-27)28(29(34)48-49(46-17-16-35-7)43(22(2)3)23(4)5)32(47-34)41-19-24(6)30(39-33(41)45)38-31(44)25-14-12-11-13-15-25/h11-15,18-19,21-23,28-29,32H,10,16-17,20H2,1-6,8-9H3,(H,38,39,44,45)/t28-,29+,32-,34+,49?/m1/s1
• InChIKey: CWLWJDBXDWIDKM-AGYSAPTCSA-N
• XLogP: 4.89
• TPSA: 131.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.77
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1S,3R,4R,7S)-5-[6-(dimethylamino)pyrimidin-4-yl]-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?

The IUPAC name of N-[1-[(1S,3R,4R,7S)-5-[6-(dimethylamino)pyrimidin-4-yl]-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide (CID 163429897) is N-[1-[(1S,3R,4R,7S)-5-[6-(dimethylamino)pyrimidin-4-yl]-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide.

What is the SMILES notation for N-[1-[(1S,3R,4R,7S)-5-[6-(dimethylamino)pyrimidin-4-yl]-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?

The canonical SMILES for N-[1-[(1S,3R,4R,7S)-5-[6-(dimethylamino)pyrimidin-4-yl]-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide is [C-]#[N+]CCOP(O[C@H]1[C@@H]2[C@H](n3cc(C)c(NC(=O)c4ccccc4)nc3=O)O[C@@]1(CC)CN2c1cc(N(C)C)ncn1)N(C(C)C)C(C)C.

What is the InChIKey of N-[1-[(1S,3R,4R,7S)-5-[6-(dimethylamino)pyrimidin-4-yl]-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?

The InChIKey is CWLWJDBXDWIDKM-AGYSAPTCSA-N. The full InChI is InChI=1S/C34H46N9O5P/c1-10-34-20-42(27-18-26(40(8)9)36-21-37-27)28(29(34)48-49(46-17-16-35-7)43(22(2)3)23(4)5)32(47-34)41-19-24(6)30(39-33(41)45)38-31(44)25-14-12-11-13-15-25/h11-15,18-19,21-23,28-29,32H,10,16-17,20H2,1-6,8-9H3,(H,38,39,44,45)/t28-,29+,32-,34+,49?/m1/s1.

What are the key properties of N-[1-[(1S,3R,4R,7S)-5-[6-(dimethylamino)pyrimidin-4-yl]-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?

N-[1-[(1S,3R,4R,7S)-5-[6-(dimethylamino)pyrimidin-4-yl]-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 691.77 g/mol, XLogP of 4.89, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(1S,3R,4R,7S)-5-[6-(dimethylamino)pyrimidin-4-yl]-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 163429897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).