cis-(1S,2R)-2-[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]oxycycloheptan-1-ol

C17H27BrN4O4S — CID 167090086

IUPACcis-(1S,2R)-2-[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]oxycycloheptan-1-ol
SMILESCS(=O)(=O)N1CCC(Nc2ncc(Br)c(O[C@@H]3CCCCC[C@@H]3O)n2)CC1
InChIInChI=1S/C17H27BrN4O4S/c1-27(24,25)22-9-7-12(8-10-22)20-17-19-11-13(18)16(21-17)26-15-6-4-2-3-5-14(15)23/h11-12,14-15,23H,2-10H2,1H3,(H,19,20,21)/t14-,15+/m0/s1
InChIKeyKNSBENBIJKAOTM-LSDHHAIUSA-N
MW463.40 g/mol
LogP2.15
Rot. Bonds5

About cis-(1S,2R)-2-[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]oxycycloheptan-1-ol

cis-(1S,2R)-2-[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]oxycycloheptan-1-ol (PubChem CID 167090086) has the molecular formula C17H27BrN4O4S and a molecular weight of 463.40 g/mol. Its IUPAC name is cis-(1S,2R)-2-[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]oxycycloheptan-1-ol.

Molecular Properties

Compound Namecis-(1S,2R)-2-[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]oxycycloheptan-1-ol
PubChem CID167090086
Molecular FormulaC17H27BrN4O4S
Molecular Weight463.40 g/mol
Exact Mass462.09
IUPAC Namecis-(1S,2R)-2-[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]oxycycloheptan-1-ol
SMILESCS(=O)(=O)N1CCC(Nc2ncc(Br)c(O[C@@H]3CCCCC[C@@H]3O)n2)CC1
InChIInChI=1S/C17H27BrN4O4S/c1-27(24,25)22-9-7-12(8-10-22)20-17-19-11-13(18)16(21-17)26-15-6-4-2-3-5-14(15)23/h11-12,14-15,23H,2-10H2,1H3,(H,19,20,21)/t14-,15+/m0/s1
InChIKeyKNSBENBIJKAOTM-LSDHHAIUSA-N
XLogP2.15
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.40
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]oxycycloheptan-1-ol?
The IUPAC name of cis-(1S,2R)-2-[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]oxycycloheptan-1-ol (CID 167090086) is cis-(1S,2R)-2-[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]oxycycloheptan-1-ol.
What is the SMILES notation for cis-(1S,2R)-2-[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]oxycycloheptan-1-ol?
The canonical SMILES for cis-(1S,2R)-2-[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]oxycycloheptan-1-ol is CS(=O)(=O)N1CCC(Nc2ncc(Br)c(O[C@@H]3CCCCC[C@@H]3O)n2)CC1.
What is the InChIKey of cis-(1S,2R)-2-[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]oxycycloheptan-1-ol?
The InChIKey is KNSBENBIJKAOTM-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H27BrN4O4S/c1-27(24,25)22-9-7-12(8-10-22)20-17-19-11-13(18)16(21-17)26-15-6-4-2-3-5-14(15)23/h11-12,14-15,23H,2-10H2,1H3,(H,19,20,21)/t14-,15+/m0/s1.
What are the key properties of cis-(1S,2R)-2-[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]oxycycloheptan-1-ol?
cis-(1S,2R)-2-[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]oxycycloheptan-1-ol has a molecular weight of 463.40 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]oxycycloheptan-1-ol is sourced from PubChem (CID 167090086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).