4-[6-[5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2-(phenoxymethyl)morpholine

C26H35N5O3 — CID 131709723

IUPAC4-[6-[5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2-(phenoxymethyl)morpholine
SMILESCC1(OC2CCC3NNC(c4cc(N5CCOC(COc6ccccc6)C5)ncn4)C3C2)CC1
InChIInChI=1S/C26H35N5O3/c1-26(9-10-26)34-19-7-8-22-21(13-19)25(30-29-22)23-14-24(28-17-27-23)31-11-12-32-20(15-31)16-33-18-5-3-2-4-6-18/h2-6,14,17,19-22,25,29-30H,7-13,15-16H2,1H3
InChIKeyWNUARBIBQHCLKR-UHFFFAOYSA-N
MW465.60 g/mol
LogP3.02
Rot. Bonds7

About 4-[6-[5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2-(phenoxymethyl)morpholine

4-[6-[5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2-(phenoxymethyl)morpholine (PubChem CID 131709723) has the molecular formula C26H35N5O3 and a molecular weight of 465.60 g/mol. Its IUPAC name is 4-[6-[5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2-(phenoxymethyl)morpholine.

Molecular Properties

Compound Name4-[6-[5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2-(phenoxymethyl)morpholine
PubChem CID131709723
Molecular FormulaC26H35N5O3
Molecular Weight465.60 g/mol
Exact Mass465.27
IUPAC Name4-[6-[5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2-(phenoxymethyl)morpholine
SMILESCC1(OC2CCC3NNC(c4cc(N5CCOC(COc6ccccc6)C5)ncn4)C3C2)CC1
InChIInChI=1S/C26H35N5O3/c1-26(9-10-26)34-19-7-8-22-21(13-19)25(30-29-22)23-14-24(28-17-27-23)31-11-12-32-20(15-31)16-33-18-5-3-2-4-6-18/h2-6,14,17,19-22,25,29-30H,7-13,15-16H2,1H3
InChIKeyWNUARBIBQHCLKR-UHFFFAOYSA-N
XLogP3.02
TPSA80.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[6-[5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2-(phenoxymethyl)morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2-(phenoxymethyl)morpholine?
The IUPAC name of 4-[6-[5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2-(phenoxymethyl)morpholine (CID 131709723) is 4-[6-[5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2-(phenoxymethyl)morpholine.
What is the SMILES notation for 4-[6-[5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2-(phenoxymethyl)morpholine?
The canonical SMILES for 4-[6-[5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2-(phenoxymethyl)morpholine is CC1(OC2CCC3NNC(c4cc(N5CCOC(COc6ccccc6)C5)ncn4)C3C2)CC1.
What is the InChIKey of 4-[6-[5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2-(phenoxymethyl)morpholine?
The InChIKey is WNUARBIBQHCLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O3/c1-26(9-10-26)34-19-7-8-22-21(13-19)25(30-29-22)23-14-24(28-17-27-23)31-11-12-32-20(15-31)16-33-18-5-3-2-4-6-18/h2-6,14,17,19-22,25,29-30H,7-13,15-16H2,1H3.
What are the key properties of 4-[6-[5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2-(phenoxymethyl)morpholine?
4-[6-[5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2-(phenoxymethyl)morpholine has a molecular weight of 465.60 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2-(phenoxymethyl)morpholine is sourced from PubChem (CID 131709723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).