3-[1-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxypropan-1-ol

C20H26N6O2 — CID 123539074

IUPAC3-[1-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxypropan-1-ol
SMILESNC1CCC(Nc2nccc(-n3ncc4c(OCCCO)cccc43)n2)CC1
InChIInChI=1S/C20H26N6O2/c21-14-5-7-15(8-6-14)24-20-22-10-9-19(25-20)26-17-3-1-4-18(16(17)13-23-26)28-12-2-11-27/h1,3-4,9-10,13-15,27H,2,5-8,11-12,21H2,(H,22,24,25)
InChIKeyWTKKNKZPAJDBDH-UHFFFAOYSA-N
MW382.47 g/mol
LogP2.26
Rot. Bonds7

About 3-[1-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxypropan-1-ol

3-[1-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxypropan-1-ol (PubChem CID 123539074) has the molecular formula C20H26N6O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 3-[1-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxypropan-1-ol.

Molecular Properties

Compound Name3-[1-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxypropan-1-ol
PubChem CID123539074
Molecular FormulaC20H26N6O2
Molecular Weight382.47 g/mol
Exact Mass382.21
IUPAC Name3-[1-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxypropan-1-ol
SMILESNC1CCC(Nc2nccc(-n3ncc4c(OCCCO)cccc43)n2)CC1
InChIInChI=1S/C20H26N6O2/c21-14-5-7-15(8-6-14)24-20-22-10-9-19(25-20)26-17-3-1-4-18(16(17)13-23-26)28-12-2-11-27/h1,3-4,9-10,13-15,27H,2,5-8,11-12,21H2,(H,22,24,25)
InChIKeyWTKKNKZPAJDBDH-UHFFFAOYSA-N
XLogP2.26
TPSA111.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxypropan-1-ol?
The IUPAC name of 3-[1-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxypropan-1-ol (CID 123539074) is 3-[1-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxypropan-1-ol.
What is the SMILES notation for 3-[1-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxypropan-1-ol?
The canonical SMILES for 3-[1-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxypropan-1-ol is NC1CCC(Nc2nccc(-n3ncc4c(OCCCO)cccc43)n2)CC1.
What is the InChIKey of 3-[1-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxypropan-1-ol?
The InChIKey is WTKKNKZPAJDBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2/c21-14-5-7-15(8-6-14)24-20-22-10-9-19(25-20)26-17-3-1-4-18(16(17)13-23-26)28-12-2-11-27/h1,3-4,9-10,13-15,27H,2,5-8,11-12,21H2,(H,22,24,25).
What are the key properties of 3-[1-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxypropan-1-ol?
3-[1-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxypropan-1-ol has a molecular weight of 382.47 g/mol, XLogP of 2.26, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxypropan-1-ol is sourced from PubChem (CID 123539074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).