N-[1-[(1S,3R,4R,7S)-5-[2-(dimethylamino)pyrimidin-4-yl]-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide

C25H29N7O4 — CID 163695908

IUPACN-[1-[(1S,3R,4R,7S)-5-[2-(dimethylamino)pyrimidin-4-yl]-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
SMILESCC[C@@]12CN(c3ccnc(N(C)C)n3)[C@@H]([C@H](n3cc(C)c(NC(=O)c4ccccc4)nc3=O)O1)[C@@H]2O
InChIInChI=1S/C25H29N7O4/c1-5-25-14-32(17-11-12-26-23(27-17)30(3)4)18(19(25)33)22(36-25)31-13-15(2)20(29-24(31)35)28-21(34)16-9-7-6-8-10-16/h6-13,18-19,22,33H,5,14H2,1-4H3,(H,28,29,34,35)/t18-,19+,22-,25+/m1/s1
InChIKeyYKBAXFCYLBUSJK-ZHJWVTAZSA-N
MW491.55 g/mol
LogP1.59
Rot. Bonds6

About N-[1-[(1S,3R,4R,7S)-5-[2-(dimethylamino)pyrimidin-4-yl]-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide

N-[1-[(1S,3R,4R,7S)-5-[2-(dimethylamino)pyrimidin-4-yl]-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide (PubChem CID 163695908) has the molecular formula C25H29N7O4 and a molecular weight of 491.55 g/mol. Its IUPAC name is N-[1-[(1S,3R,4R,7S)-5-[2-(dimethylamino)pyrimidin-4-yl]-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(1S,3R,4R,7S)-5-[2-(dimethylamino)pyrimidin-4-yl]-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
PubChem CID163695908
Molecular FormulaC25H29N7O4
Molecular Weight491.55 g/mol
Exact Mass491.23
IUPAC NameN-[1-[(1S,3R,4R,7S)-5-[2-(dimethylamino)pyrimidin-4-yl]-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
SMILESCC[C@@]12CN(c3ccnc(N(C)C)n3)[C@@H]([C@H](n3cc(C)c(NC(=O)c4ccccc4)nc3=O)O1)[C@@H]2O
InChIInChI=1S/C25H29N7O4/c1-5-25-14-32(17-11-12-26-23(27-17)30(3)4)18(19(25)33)22(36-25)31-13-15(2)20(29-24(31)35)28-21(34)16-9-7-6-8-10-16/h6-13,18-19,22,33H,5,14H2,1-4H3,(H,28,29,34,35)/t18-,19+,22-,25+/m1/s1
InChIKeyYKBAXFCYLBUSJK-ZHJWVTAZSA-N
XLogP1.59
TPSA125.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[1-[(1S,3R,4R,7S)-5-[2-(dimethylamino)pyrimidin-4-yl]-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide with MolForge

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Related Compounds

(1S,3R,4R,7S)-3-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-1-ethyl-7-hydroxy-N-methyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide
CID 163429376
N-[1-[(1R,3R,4R,5S,7S)-7-hydroxy-1-(hydroxymethyl)-5-methyl-2-oxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 53342627
N-[1-[(1S,3R,4R,6R,7S)-1-(deuteriomethyl)-7-hydroxy-5,6-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 140608132
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
1-[(1S,3R,4R,7S)-5-(2-chloropyrimidin-4-yl)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 163978585
N-[1-[(1S,3R,4R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 163658840
N-[1-[1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 85419277
N-[1-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 135315756
4-[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-4-oxobutanoic acid
CID 130474583
N-[1-[(1R,3R,4S)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 88935647
N-[1-[(1S,3R,4R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;1-[(1S,3R,4R,7S)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;N-[1-[(1R,3R,4R,7S)-1-ethyl-7-methyl-5-methylsulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(1R,3R,4R,7S)-1-ethyl-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 163658837
1-[(1S,5R,7R)-5-ethyl-8-hydroxy-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methyl-4-(methylamino)pyrimidin-2-one
CID 159942381

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1S,3R,4R,7S)-5-[2-(dimethylamino)pyrimidin-4-yl]-1-ethyl-7-hydroxy-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-[2-(dimethylamino)pyrimidin-4-yl]-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide (CID 163695908) is N-[1-[(1S,3R,4R,7S)-5-[2-(dimethylamino)pyrimidin-4-yl]-1-ethyl-7-hydroxy-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-[2-(dimethylamino)pyrimidin-4-yl]-1-ethyl-7-hydroxy-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-[2-(dimethylamino)pyrimidin-4-yl]-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide is CC[C@@]12CN(c3ccnc(N(C)C)n3)[C@@H]([C@H](n3cc(C)c(NC(=O)c4ccccc4)nc3=O)O1)[C@@H]2O.
What is the InChIKey of N-[1-[(1S,3R,4R,7S)-5-[2-(dimethylamino)pyrimidin-4-yl]-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?
The InChIKey is YKBAXFCYLBUSJK-ZHJWVTAZSA-N. The full InChI is InChI=1S/C25H29N7O4/c1-5-25-14-32(17-11-12-26-23(27-17)30(3)4)18(19(25)33)22(36-25)31-13-15(2)20(29-24(31)35)28-21(34)16-9-7-6-8-10-16/h6-13,18-19,22,33H,5,14H2,1-4H3,(H,28,29,34,35)/t18-,19+,22-,25+/m1/s1.
What are the key properties of N-[1-[(1S,3R,4R,7S)-5-[2-(dimethylamino)pyrimidin-4-yl]-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?
N-[1-[(1S,3R,4R,7S)-5-[2-(dimethylamino)pyrimidin-4-yl]-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 491.55 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1S,3R,4R,7S)-5-[2-(dimethylamino)pyrimidin-4-yl]-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 163695908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).