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

C20H25ClN6O — CID 134823039

IUPAC4-[6-[5-(2-chloro-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]morpholine
SMILESClc1cc(C2CCC3NNC(c4cc(N5CCOCC5)ncn4)C3C2)ccn1
InChIInChI=1S/C20H25ClN6O/c21-18-10-14(3-4-22-18)13-1-2-16-15(9-13)20(26-25-16)17-11-19(24-12-23-17)27-5-7-28-8-6-27/h3-4,10-13,15-16,20,25-26H,1-2,5-9H2
InChIKeyHSLDUWXYXMGAAC-UHFFFAOYSA-N
MW400.91 g/mol
LogP2.46
Rot. Bonds3

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

4-[6-[5-(2-chloro-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]morpholine (PubChem CID 134823039) has the molecular formula C20H25ClN6O and a molecular weight of 400.91 g/mol. Its IUPAC name is 4-[6-[5-(2-chloro-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[6-[5-(2-chloro-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]morpholine
PubChem CID134823039
Molecular FormulaC20H25ClN6O
Molecular Weight400.91 g/mol
Exact Mass400.18
IUPAC Name4-[6-[5-(2-chloro-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]morpholine
SMILESClc1cc(C2CCC3NNC(c4cc(N5CCOCC5)ncn4)C3C2)ccn1
InChIInChI=1S/C20H25ClN6O/c21-18-10-14(3-4-22-18)13-1-2-16-15(9-13)20(26-25-16)17-11-19(24-12-23-17)27-5-7-28-8-6-27/h3-4,10-13,15-16,20,25-26H,1-2,5-9H2
InChIKeyHSLDUWXYXMGAAC-UHFFFAOYSA-N
XLogP2.46
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[5-(2-chloro-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]morpholine?
The IUPAC name of 4-[6-[5-(2-chloro-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]morpholine (CID 134823039) is 4-[6-[5-(2-chloro-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[6-[5-(2-chloro-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[6-[5-(2-chloro-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]morpholine is Clc1cc(C2CCC3NNC(c4cc(N5CCOCC5)ncn4)C3C2)ccn1.
What is the InChIKey of 4-[6-[5-(2-chloro-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]morpholine?
The InChIKey is HSLDUWXYXMGAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6O/c21-18-10-14(3-4-22-18)13-1-2-16-15(9-13)20(26-25-16)17-11-19(24-12-23-17)27-5-7-28-8-6-27/h3-4,10-13,15-16,20,25-26H,1-2,5-9H2.
What are the key properties of 4-[6-[5-(2-chloro-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]morpholine?
4-[6-[5-(2-chloro-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]morpholine has a molecular weight of 400.91 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[5-(2-chloro-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 134823039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).