N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-methyl-2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-4-yl]pyrazol-1-yl]phenyl]-2,2-dihydroxyethanesulfonamide

C28H37N7O5S — CID 172634286

IUPACN-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-methyl-2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-4-yl]pyrazol-1-yl]phenyl]-2,2-dihydroxyethanesulfonamide
SMILESCc1cc(-c2cnn(-c3ccc(NS(=O)(=O)CC(O)O)cc3N3CCC4(CC3)CC4)c2)nc(N2CCO[C@H](C)C2)n1
InChIInChI=1S/C28H37N7O5S/c1-19-13-23(31-27(30-19)34-11-12-40-20(2)16-34)21-15-29-35(17-21)24-4-3-22(32-41(38,39)18-26(36)37)14-25(24)33-9-7-28(5-6-28)8-10-33/h3-4,13-15,17,20,26,32,36-37H,5-12,16,18H2,1-2H3/t20-/m1/s1
InChIKeyVUZOKEMVBXMVDN-HXUWFJFHSA-N
MW583.72 g/mol
LogP2.30
Rot. Bonds8

About N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-methyl-2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-4-yl]pyrazol-1-yl]phenyl]-2,2-dihydroxyethanesulfonamide

N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-methyl-2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-4-yl]pyrazol-1-yl]phenyl]-2,2-dihydroxyethanesulfonamide (PubChem CID 172634286) has the molecular formula C28H37N7O5S and a molecular weight of 583.72 g/mol. Its IUPAC name is N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-methyl-2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-4-yl]pyrazol-1-yl]phenyl]-2,2-dihydroxyethanesulfonamide.

Molecular Properties

Compound NameN-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-methyl-2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-4-yl]pyrazol-1-yl]phenyl]-2,2-dihydroxyethanesulfonamide
PubChem CID172634286
Molecular FormulaC28H37N7O5S
Molecular Weight583.72 g/mol
Exact Mass583.26
IUPAC NameN-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-methyl-2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-4-yl]pyrazol-1-yl]phenyl]-2,2-dihydroxyethanesulfonamide
SMILESCc1cc(-c2cnn(-c3ccc(NS(=O)(=O)CC(O)O)cc3N3CCC4(CC3)CC4)c2)nc(N2CCO[C@H](C)C2)n1
InChIInChI=1S/C28H37N7O5S/c1-19-13-23(31-27(30-19)34-11-12-40-20(2)16-34)21-15-29-35(17-21)24-4-3-22(32-41(38,39)18-26(36)37)14-25(24)33-9-7-28(5-6-28)8-10-33/h3-4,13-15,17,20,26,32,36-37H,5-12,16,18H2,1-2H3/t20-/m1/s1
InChIKeyVUZOKEMVBXMVDN-HXUWFJFHSA-N
XLogP2.30
TPSA145.94 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.72
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-methyl-2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-4-yl]pyrazol-1-yl]phenyl]-2,2-dihydroxyethanesulfonamide?
The IUPAC name of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-methyl-2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-4-yl]pyrazol-1-yl]phenyl]-2,2-dihydroxyethanesulfonamide (CID 172634286) is N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-methyl-2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-4-yl]pyrazol-1-yl]phenyl]-2,2-dihydroxyethanesulfonamide.
What is the SMILES notation for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-methyl-2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-4-yl]pyrazol-1-yl]phenyl]-2,2-dihydroxyethanesulfonamide?
The canonical SMILES for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-methyl-2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-4-yl]pyrazol-1-yl]phenyl]-2,2-dihydroxyethanesulfonamide is Cc1cc(-c2cnn(-c3ccc(NS(=O)(=O)CC(O)O)cc3N3CCC4(CC3)CC4)c2)nc(N2CCO[C@H](C)C2)n1.
What is the InChIKey of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-methyl-2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-4-yl]pyrazol-1-yl]phenyl]-2,2-dihydroxyethanesulfonamide?
The InChIKey is VUZOKEMVBXMVDN-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H37N7O5S/c1-19-13-23(31-27(30-19)34-11-12-40-20(2)16-34)21-15-29-35(17-21)24-4-3-22(32-41(38,39)18-26(36)37)14-25(24)33-9-7-28(5-6-28)8-10-33/h3-4,13-15,17,20,26,32,36-37H,5-12,16,18H2,1-2H3/t20-/m1/s1.
What are the key properties of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-methyl-2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-4-yl]pyrazol-1-yl]phenyl]-2,2-dihydroxyethanesulfonamide?
N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-methyl-2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-4-yl]pyrazol-1-yl]phenyl]-2,2-dihydroxyethanesulfonamide has a molecular weight of 583.72 g/mol, XLogP of 2.30, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-methyl-2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-4-yl]pyrazol-1-yl]phenyl]-2,2-dihydroxyethanesulfonamide is sourced from PubChem (CID 172634286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).