N-[3-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxypropyl]methanesulfonamide

C21H28N6O4S — CID 59743477

IUPACN-[3-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxypropyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCOc1cccc2c1cnn2-c1ccnc(NC2CCC(O)CC2)n1
InChIInChI=1S/C21H28N6O4S/c1-32(29,30)24-11-3-13-31-19-5-2-4-18-17(19)14-23-27(18)20-10-12-22-21(26-20)25-15-6-8-16(28)9-7-15/h2,4-5,10,12,14-16,24,28H,3,6-9,11,13H2,1H3,(H,22,25,26)
InChIKeyJPCGBNVFAUAQSJ-UHFFFAOYSA-N
MW460.56 g/mol
LogP1.85
Rot. Bonds9

About N-[3-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxypropyl]methanesulfonamide

N-[3-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxypropyl]methanesulfonamide (PubChem CID 59743477) has the molecular formula C21H28N6O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is N-[3-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxypropyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxypropyl]methanesulfonamide
PubChem CID59743477
Molecular FormulaC21H28N6O4S
Molecular Weight460.56 g/mol
Exact Mass460.19
IUPAC NameN-[3-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxypropyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCOc1cccc2c1cnn2-c1ccnc(NC2CCC(O)CC2)n1
InChIInChI=1S/C21H28N6O4S/c1-32(29,30)24-11-3-13-31-19-5-2-4-18-17(19)14-23-27(18)20-10-12-22-21(26-20)25-15-6-8-16(28)9-7-15/h2,4-5,10,12,14-16,24,28H,3,6-9,11,13H2,1H3,(H,22,25,26)
InChIKeyJPCGBNVFAUAQSJ-UHFFFAOYSA-N
XLogP1.85
TPSA131.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 N-[3-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxypropyl]methanesulfonamide?
The IUPAC name of N-[3-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxypropyl]methanesulfonamide (CID 59743477) is N-[3-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxypropyl]methanesulfonamide.
What is the SMILES notation for N-[3-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxypropyl]methanesulfonamide?
The canonical SMILES for N-[3-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxypropyl]methanesulfonamide is CS(=O)(=O)NCCCOc1cccc2c1cnn2-c1ccnc(NC2CCC(O)CC2)n1.
What is the InChIKey of N-[3-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxypropyl]methanesulfonamide?
The InChIKey is JPCGBNVFAUAQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O4S/c1-32(29,30)24-11-3-13-31-19-5-2-4-18-17(19)14-23-27(18)20-10-12-22-21(26-20)25-15-6-8-16(28)9-7-15/h2,4-5,10,12,14-16,24,28H,3,6-9,11,13H2,1H3,(H,22,25,26).
What are the key properties of N-[3-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxypropyl]methanesulfonamide?
N-[3-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxypropyl]methanesulfonamide has a molecular weight of 460.56 g/mol, XLogP of 1.85, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxypropyl]methanesulfonamide is sourced from PubChem (CID 59743477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).