(2R)-2-methyl-4-[6-[5-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]morpholine

C20H31N5O — CID 134823018

IUPAC(2R)-2-methyl-4-[6-[5-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]morpholine
SMILESCC(C)=CC1CCC2NNC(c3cc(N4CCO[C@H](C)C4)ncn3)C2C1
InChIInChI=1S/C20H31N5O/c1-13(2)8-15-4-5-17-16(9-15)20(24-23-17)18-10-19(22-12-21-18)25-6-7-26-14(3)11-25/h8,10,12,14-17,20,23-24H,4-7,9,11H2,1-3H3/t14-,15?,16?,17?,20?/m1/s1
InChIKeyVBZPSFKLQXPYSE-ZIUDEIKKSA-N
MW357.50 g/mol
LogP2.60
Rot. Bonds3

About (2R)-2-methyl-4-[6-[5-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]morpholine

(2R)-2-methyl-4-[6-[5-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]morpholine (PubChem CID 134823018) has the molecular formula C20H31N5O and a molecular weight of 357.50 g/mol. Its IUPAC name is (2R)-2-methyl-4-[6-[5-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name(2R)-2-methyl-4-[6-[5-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]morpholine
PubChem CID134823018
Molecular FormulaC20H31N5O
Molecular Weight357.50 g/mol
Exact Mass357.25
IUPAC Name(2R)-2-methyl-4-[6-[5-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]morpholine
SMILESCC(C)=CC1CCC2NNC(c3cc(N4CCO[C@H](C)C4)ncn3)C2C1
InChIInChI=1S/C20H31N5O/c1-13(2)8-15-4-5-17-16(9-15)20(24-23-17)18-10-19(22-12-21-18)25-6-7-26-14(3)11-25/h8,10,12,14-17,20,23-24H,4-7,9,11H2,1-3H3/t14-,15?,16?,17?,20?/m1/s1
InChIKeyVBZPSFKLQXPYSE-ZIUDEIKKSA-N
XLogP2.60
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-6-cyclopentylpyrimidin-2-amine
CID 66740470
4-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-6-cyclopentylpyrimidin-2-amine
CID 66741667
3-[6-[4-(1,1-difluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 131709743
5-(1-methylcyclopropyl)oxy-3-[6-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 131709746
5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 131709753
5-(1-methylcyclopropyl)oxy-3-[6-[(3R)-3-methyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 131709762
4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]morpholine
CID 131709768
(2S,6R)-4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine
CID 131709769
(2R)-4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2-methylmorpholine
CID 131709770
6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 131709772
6-fluoro-3-[6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 131709778
6-fluoro-3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 131709779

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-4-[6-[5-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]morpholine?
The IUPAC name of (2R)-2-methyl-4-[6-[5-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]morpholine (CID 134823018) is (2R)-2-methyl-4-[6-[5-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]morpholine.
What is the SMILES notation for (2R)-2-methyl-4-[6-[5-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]morpholine?
The canonical SMILES for (2R)-2-methyl-4-[6-[5-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]morpholine is CC(C)=CC1CCC2NNC(c3cc(N4CCO[C@H](C)C4)ncn3)C2C1.
What is the InChIKey of (2R)-2-methyl-4-[6-[5-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]morpholine?
The InChIKey is VBZPSFKLQXPYSE-ZIUDEIKKSA-N. The full InChI is InChI=1S/C20H31N5O/c1-13(2)8-15-4-5-17-16(9-15)20(24-23-17)18-10-19(22-12-21-18)25-6-7-26-14(3)11-25/h8,10,12,14-17,20,23-24H,4-7,9,11H2,1-3H3/t14-,15?,16?,17?,20?/m1/s1.
What are the key properties of (2R)-2-methyl-4-[6-[5-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]morpholine?
(2R)-2-methyl-4-[6-[5-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]morpholine has a molecular weight of 357.50 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-4-[6-[5-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 134823018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).