(5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-7-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,7-diazaspiro[4.4]nonan-1-one;molecular hydrogen

C39H44N8O3 — CID 145165518

IUPAC(5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-7-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,7-diazaspiro[4.4]nonan-1-one;molecular hydrogen
SMILES[H]/N=C(\c1ccc(OC(C)C)nc1)c1cc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(-c6ncccn6)cc5)CC4)C3)C2=O)ccc1N.[H][H]
InChIInChI=1S/C39H42N8O3.H2/c1-26(2)50-34-11-8-30(23-44-34)36(41)32-22-31(9-10-33(32)40)47-21-15-39(38(47)49)14-20-45(25-39)24-35(48)46-18-12-28(13-19-46)27-4-6-29(7-5-27)37-42-16-3-17-43-37;/h3-12,16-17,22-23,26,41H,13-15,18-21,24-25,40H2,1-2H3;1H/b41-36+;/t39-;/m0./s1
InChIKeyXVAAADJBQAORKF-PZZZYJDVSA-N
MW672.83 g/mol
LogP5.31
Rot. Bonds9

About (5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-7-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,7-diazaspiro[4.4]nonan-1-one;molecular hydrogen

(5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-7-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,7-diazaspiro[4.4]nonan-1-one;molecular hydrogen (PubChem CID 145165518) has the molecular formula C39H44N8O3 and a molecular weight of 672.83 g/mol. Its IUPAC name is (5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-7-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,7-diazaspiro[4.4]nonan-1-one;molecular hydrogen.

Molecular Properties

Compound Name(5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-7-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,7-diazaspiro[4.4]nonan-1-one;molecular hydrogen
PubChem CID145165518
Molecular FormulaC39H44N8O3
Molecular Weight672.83 g/mol
Exact Mass672.35
IUPAC Name(5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-7-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,7-diazaspiro[4.4]nonan-1-one;molecular hydrogen
SMILES[H]/N=C(\c1ccc(OC(C)C)nc1)c1cc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(-c6ncccn6)cc5)CC4)C3)C2=O)ccc1N.[H][H]
InChIInChI=1S/C39H42N8O3.H2/c1-26(2)50-34-11-8-30(23-44-34)36(41)32-22-31(9-10-33(32)40)47-21-15-39(38(47)49)14-20-45(25-39)24-35(48)46-18-12-28(13-19-46)27-4-6-29(7-5-27)37-42-16-3-17-43-37;/h3-12,16-17,22-23,26,41H,13-15,18-21,24-25,40H2,1-2H3;1H/b41-36+;/t39-;/m0./s1
InChIKeyXVAAADJBQAORKF-PZZZYJDVSA-N
XLogP5.31
TPSA141.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.83
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-7-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,7-diazaspiro[4.4]nonan-1-one;molecular hydrogen with MolForge

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Related Compounds

(3S)-3-methylsulfanyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
CID 145964021
US10493060, Example 23
CID 154702226
US10493060, Example 10
CID 122588836
US10934304, Example 21
CID 145165621
US10934304, Example 82
CID 146412187
US10934304, Example 77
CID 147555047
US10934304, Example 89
CID 154586743
US10934304, Example 67
CID 154586770
US10934304, Example 84
CID 154586806
US10934304, Example 71
CID 154586810
US10934304, Example 81
CID 154586838
US10493060, Example 5
CID 154702209

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-7-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,7-diazaspiro[4.4]nonan-1-one;molecular hydrogen?
The IUPAC name of (5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-7-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,7-diazaspiro[4.4]nonan-1-one;molecular hydrogen (CID 145165518) is (5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-7-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,7-diazaspiro[4.4]nonan-1-one;molecular hydrogen.
What is the SMILES notation for (5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-7-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,7-diazaspiro[4.4]nonan-1-one;molecular hydrogen?
The canonical SMILES for (5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-7-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,7-diazaspiro[4.4]nonan-1-one;molecular hydrogen is [H]/N=C(\c1ccc(OC(C)C)nc1)c1cc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(-c6ncccn6)cc5)CC4)C3)C2=O)ccc1N.[H][H].
What is the InChIKey of (5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-7-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,7-diazaspiro[4.4]nonan-1-one;molecular hydrogen?
The InChIKey is XVAAADJBQAORKF-PZZZYJDVSA-N. The full InChI is InChI=1S/C39H42N8O3.H2/c1-26(2)50-34-11-8-30(23-44-34)36(41)32-22-31(9-10-33(32)40)47-21-15-39(38(47)49)14-20-45(25-39)24-35(48)46-18-12-28(13-19-46)27-4-6-29(7-5-27)37-42-16-3-17-43-37;/h3-12,16-17,22-23,26,41H,13-15,18-21,24-25,40H2,1-2H3;1H/b41-36+;/t39-;/m0./s1.
What are the key properties of (5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-7-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,7-diazaspiro[4.4]nonan-1-one;molecular hydrogen?
(5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-7-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,7-diazaspiro[4.4]nonan-1-one;molecular hydrogen has a molecular weight of 672.83 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[4-amino-3-(6-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-7-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,7-diazaspiro[4.4]nonan-1-one;molecular hydrogen is sourced from PubChem (CID 145165518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).