6-amino-2-[(1S,3R)-3-[(5-isocyano-4-morpholin-4-ylpyrimidin-2-yl)amino]cyclohexyl]-3H-isoindol-1-one

C23H27N7O2 — CID 168827122

IUPAC6-amino-2-[(1S,3R)-3-[(5-isocyano-4-morpholin-4-ylpyrimidin-2-yl)amino]cyclohexyl]-3H-isoindol-1-one
SMILES[C-]#[N+]c1cnc(N[C@@H]2CCC[C@H](N3Cc4ccc(N)cc4C3=O)C2)nc1N1CCOCC1
InChIInChI=1S/C23H27N7O2/c1-25-20-13-26-23(28-21(20)29-7-9-32-10-8-29)27-17-3-2-4-18(12-17)30-14-15-5-6-16(24)11-19(15)22(30)31/h5-6,11,13,17-18H,2-4,7-10,12,14,24H2,(H,26,27,28)/t17-,18+/m1/s1
InChIKeyKEYHBDAREBCOGK-MSOLQXFVSA-N
MW433.52 g/mol
LogP2.83
Rot. Bonds4

About 6-amino-2-[(1S,3R)-3-[(5-isocyano-4-morpholin-4-ylpyrimidin-2-yl)amino]cyclohexyl]-3H-isoindol-1-one

6-amino-2-[(1S,3R)-3-[(5-isocyano-4-morpholin-4-ylpyrimidin-2-yl)amino]cyclohexyl]-3H-isoindol-1-one (PubChem CID 168827122) has the molecular formula C23H27N7O2 and a molecular weight of 433.52 g/mol. Its IUPAC name is 6-amino-2-[(1S,3R)-3-[(5-isocyano-4-morpholin-4-ylpyrimidin-2-yl)amino]cyclohexyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-amino-2-[(1S,3R)-3-[(5-isocyano-4-morpholin-4-ylpyrimidin-2-yl)amino]cyclohexyl]-3H-isoindol-1-one
PubChem CID168827122
Molecular FormulaC23H27N7O2
Molecular Weight433.52 g/mol
Exact Mass433.22
IUPAC Name6-amino-2-[(1S,3R)-3-[(5-isocyano-4-morpholin-4-ylpyrimidin-2-yl)amino]cyclohexyl]-3H-isoindol-1-one
SMILES[C-]#[N+]c1cnc(N[C@@H]2CCC[C@H](N3Cc4ccc(N)cc4C3=O)C2)nc1N1CCOCC1
InChIInChI=1S/C23H27N7O2/c1-25-20-13-26-23(28-21(20)29-7-9-32-10-8-29)27-17-3-2-4-18(12-17)30-14-15-5-6-16(24)11-19(15)22(30)31/h5-6,11,13,17-18H,2-4,7-10,12,14,24H2,(H,26,27,28)/t17-,18+/m1/s1
InChIKeyKEYHBDAREBCOGK-MSOLQXFVSA-N
XLogP2.83
TPSA100.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[(1S,3R)-3-[(5-isocyano-4-morpholin-4-ylpyrimidin-2-yl)amino]cyclohexyl]-3H-isoindol-1-one?
The IUPAC name of 6-amino-2-[(1S,3R)-3-[(5-isocyano-4-morpholin-4-ylpyrimidin-2-yl)amino]cyclohexyl]-3H-isoindol-1-one (CID 168827122) is 6-amino-2-[(1S,3R)-3-[(5-isocyano-4-morpholin-4-ylpyrimidin-2-yl)amino]cyclohexyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-amino-2-[(1S,3R)-3-[(5-isocyano-4-morpholin-4-ylpyrimidin-2-yl)amino]cyclohexyl]-3H-isoindol-1-one?
The canonical SMILES for 6-amino-2-[(1S,3R)-3-[(5-isocyano-4-morpholin-4-ylpyrimidin-2-yl)amino]cyclohexyl]-3H-isoindol-1-one is [C-]#[N+]c1cnc(N[C@@H]2CCC[C@H](N3Cc4ccc(N)cc4C3=O)C2)nc1N1CCOCC1.
What is the InChIKey of 6-amino-2-[(1S,3R)-3-[(5-isocyano-4-morpholin-4-ylpyrimidin-2-yl)amino]cyclohexyl]-3H-isoindol-1-one?
The InChIKey is KEYHBDAREBCOGK-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H27N7O2/c1-25-20-13-26-23(28-21(20)29-7-9-32-10-8-29)27-17-3-2-4-18(12-17)30-14-15-5-6-16(24)11-19(15)22(30)31/h5-6,11,13,17-18H,2-4,7-10,12,14,24H2,(H,26,27,28)/t17-,18+/m1/s1.
What are the key properties of 6-amino-2-[(1S,3R)-3-[(5-isocyano-4-morpholin-4-ylpyrimidin-2-yl)amino]cyclohexyl]-3H-isoindol-1-one?
6-amino-2-[(1S,3R)-3-[(5-isocyano-4-morpholin-4-ylpyrimidin-2-yl)amino]cyclohexyl]-3H-isoindol-1-one has a molecular weight of 433.52 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[(1S,3R)-3-[(5-isocyano-4-morpholin-4-ylpyrimidin-2-yl)amino]cyclohexyl]-3H-isoindol-1-one is sourced from PubChem (CID 168827122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).