N-(2-hydroxyethyl)-4-[3-(6-morpholin-4-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]benzamide

C24H32N6O3 — CID 134822997

IUPACN-(2-hydroxyethyl)-4-[3-(6-morpholin-4-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]benzamide
SMILESO=C(NCCO)c1ccc(C2CCC3NNC(c4cc(N5CCOCC5)ncn4)C3C2)cc1
InChIInChI=1S/C24H32N6O3/c31-10-7-25-24(32)17-3-1-16(2-4-17)18-5-6-20-19(13-18)23(29-28-20)21-14-22(27-15-26-21)30-8-11-33-12-9-30/h1-4,14-15,18-20,23,28-29,31H,5-13H2,(H,25,32)
InChIKeyUYVBOJLHVBYQLJ-UHFFFAOYSA-N
MW452.56 g/mol
LogP1.14
Rot. Bonds6

About N-(2-hydroxyethyl)-4-[3-(6-morpholin-4-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]benzamide

N-(2-hydroxyethyl)-4-[3-(6-morpholin-4-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]benzamide (PubChem CID 134822997) has the molecular formula C24H32N6O3 and a molecular weight of 452.56 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4-[3-(6-morpholin-4-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]benzamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-4-[3-(6-morpholin-4-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]benzamide
PubChem CID134822997
Molecular FormulaC24H32N6O3
Molecular Weight452.56 g/mol
Exact Mass452.25
IUPAC NameN-(2-hydroxyethyl)-4-[3-(6-morpholin-4-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]benzamide
SMILESO=C(NCCO)c1ccc(C2CCC3NNC(c4cc(N5CCOCC5)ncn4)C3C2)cc1
InChIInChI=1S/C24H32N6O3/c31-10-7-25-24(32)17-3-1-16(2-4-17)18-5-6-20-19(13-18)23(29-28-20)21-14-22(27-15-26-21)30-8-11-33-12-9-30/h1-4,14-15,18-20,23,28-29,31H,5-13H2,(H,25,32)
InChIKeyUYVBOJLHVBYQLJ-UHFFFAOYSA-N
XLogP1.14
TPSA111.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-(2-hydroxyethyl)-4-[3-(6-morpholin-4-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]benzamide with MolForge

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Related Compounds

3-[3-(6-morpholin-4-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]cyclohex-2-en-1-one
CID 134823038
3-[6-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 134822714
4-iodo-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122328145
4-methylsulfanyl-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122328012
(2R)-4-[6-(5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]-2-methylmorpholine
CID 134822793
N-[2-(2-fluorophenyl)ethyl]-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 109343472
N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-4-(trifluoromethoxy)benzamide
CID 122327974
2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethanol
CID 24880632
4-acetyl-N-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]benzamide
CID 122319165
N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 70702890
3-fluoro-4-methyl-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122327988
N-[(6-morpholin-4-ylpyrimidin-4-yl)methyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 70714984

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-4-[3-(6-morpholin-4-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]benzamide?
The IUPAC name of N-(2-hydroxyethyl)-4-[3-(6-morpholin-4-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]benzamide (CID 134822997) is N-(2-hydroxyethyl)-4-[3-(6-morpholin-4-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]benzamide.
What is the SMILES notation for N-(2-hydroxyethyl)-4-[3-(6-morpholin-4-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]benzamide?
The canonical SMILES for N-(2-hydroxyethyl)-4-[3-(6-morpholin-4-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]benzamide is O=C(NCCO)c1ccc(C2CCC3NNC(c4cc(N5CCOCC5)ncn4)C3C2)cc1.
What is the InChIKey of N-(2-hydroxyethyl)-4-[3-(6-morpholin-4-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]benzamide?
The InChIKey is UYVBOJLHVBYQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O3/c31-10-7-25-24(32)17-3-1-16(2-4-17)18-5-6-20-19(13-18)23(29-28-20)21-14-22(27-15-26-21)30-8-11-33-12-9-30/h1-4,14-15,18-20,23,28-29,31H,5-13H2,(H,25,32).
What are the key properties of N-(2-hydroxyethyl)-4-[3-(6-morpholin-4-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]benzamide?
N-(2-hydroxyethyl)-4-[3-(6-morpholin-4-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]benzamide has a molecular weight of 452.56 g/mol, XLogP of 1.14, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-4-[3-(6-morpholin-4-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]benzamide is sourced from PubChem (CID 134822997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).