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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Related Compounds

Trans-4-[(4-{4-[3-(Methylsulfonyl)propoxy]-1h-Indazol-1-Yl}pyrimidin-2-Yl)amino]cyclohexanol
CID 59743327
N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]methanesulfonamide
CID 162645120
N-[4-[(E)-[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenyl]methanesulfonamide
CID 9604956
4-[[4-(4-Methoxyindazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 24961360
4-N-(2,3-dimethylindazol-6-yl)-2-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine
CID 54673096
2-N-(3-methoxyphenyl)-4-N-methyl-4-N-(2-methylindazol-6-yl)pyrimidine-2,4-diamine
CID 56649380
4-[[4-[4-(2-Methylsulfonylethoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 59743400
2-[4-[[4-[4-(3-Methylsulfonylpropoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]propan-2-ol
CID 59743407
4-[[4-[4-(3-Hydroxypropoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 59743442
4-[[4-(4-Propoxyindazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 59743458
3-[1-[2-[(4-Hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxypropane-1,2-diol
CID 59743549
2-(4-{4-[4-(3-Methanesulfonyl-propoxy)-indol-1-yl]-pyrimidin-2-ylamino}-cyclohexyl)-propan-2-ol
CID 59743571

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).