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

C16H26BrN5O3S — CID 134253044

IUPACcis-(1R,2R)-2-[[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]-1-methylcyclopentan-1-ol
SMILESC[C@@]1(O)CCC[C@H]1Nc1nc(NC2CCN(S(C)(=O)=O)CC2)ncc1Br
InChIInChI=1S/C16H26BrN5O3S/c1-16(23)7-3-4-13(16)20-14-12(17)10-18-15(21-14)19-11-5-8-22(9-6-11)26(2,24)25/h10-11,13,23H,3-9H2,1-2H3,(H2,18,19,20,21)/t13-,16-/m1/s1
InChIKeyVZQHIYYOMHISPX-CZUORRHYSA-N
MW448.39 g/mol
LogP1.79
Rot. Bonds5

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

cis-(1R,2R)-2-[[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]-1-methylcyclopentan-1-ol (PubChem CID 134253044) has the molecular formula C16H26BrN5O3S and a molecular weight of 448.39 g/mol. Its IUPAC name is cis-(1R,2R)-2-[[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]-1-methylcyclopentan-1-ol.

Molecular Properties

Compound Namecis-(1R,2R)-2-[[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]-1-methylcyclopentan-1-ol
PubChem CID134253044
Molecular FormulaC16H26BrN5O3S
Molecular Weight448.39 g/mol
Exact Mass447.09
IUPAC Namecis-(1R,2R)-2-[[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]-1-methylcyclopentan-1-ol
SMILESC[C@@]1(O)CCC[C@H]1Nc1nc(NC2CCN(S(C)(=O)=O)CC2)ncc1Br
InChIInChI=1S/C16H26BrN5O3S/c1-16(23)7-3-4-13(16)20-14-12(17)10-18-15(21-14)19-11-5-8-22(9-6-11)26(2,24)25/h10-11,13,23H,3-9H2,1-2H3,(H2,18,19,20,21)/t13-,16-/m1/s1
InChIKeyVZQHIYYOMHISPX-CZUORRHYSA-N
XLogP1.79
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze cis-(1R,2R)-2-[[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]-1-methylcyclopentan-1-ol with MolForge

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Related Compounds

(E)-4-[4-[[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]but-3-en-2-one
CID 163795284
4-[4-[[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]but-3-en-2-one
CID 163692438
cis-(1R,2R)-2-[[6-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]-1-methylcyclopentan-1-ol
CID 169076020
ethyl 3-[4-[[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]propanoate
CID 171717304
2-[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]oxycycloheptan-1-ol
CID 167089967
cis-(1S,2R)-2-[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]oxycycloheptan-1-ol
CID 167090086
CID 174093131
CID 174093131
6-acetyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253136
7-methylidene-N-(1-methylsulfonylpiperidin-4-yl)-8-[(7S)-spiro[2.4]heptan-7-yl]pyrido[2,3-d]pyrimidin-2-amine
CID 170267694
(3S,4R)-3-methyl-4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyoxolan-3-ol
CID 167090326
(E)-3-[4-[(2-methylcyclopentyl)amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]prop-2-enoic acid
CID 146509479
8-(2,2-dimethylcyclopentyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one
CID 170267689

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-[[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]-1-methylcyclopentan-1-ol?
The IUPAC name of cis-(1R,2R)-2-[[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]-1-methylcyclopentan-1-ol (CID 134253044) is cis-(1R,2R)-2-[[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]-1-methylcyclopentan-1-ol.
What is the SMILES notation for cis-(1R,2R)-2-[[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]-1-methylcyclopentan-1-ol?
The canonical SMILES for cis-(1R,2R)-2-[[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]-1-methylcyclopentan-1-ol is C[C@@]1(O)CCC[C@H]1Nc1nc(NC2CCN(S(C)(=O)=O)CC2)ncc1Br.
What is the InChIKey of cis-(1R,2R)-2-[[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]-1-methylcyclopentan-1-ol?
The InChIKey is VZQHIYYOMHISPX-CZUORRHYSA-N. The full InChI is InChI=1S/C16H26BrN5O3S/c1-16(23)7-3-4-13(16)20-14-12(17)10-18-15(21-14)19-11-5-8-22(9-6-11)26(2,24)25/h10-11,13,23H,3-9H2,1-2H3,(H2,18,19,20,21)/t13-,16-/m1/s1.
What are the key properties of cis-(1R,2R)-2-[[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]-1-methylcyclopentan-1-ol?
cis-(1R,2R)-2-[[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]-1-methylcyclopentan-1-ol has a molecular weight of 448.39 g/mol, XLogP of 1.79, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-[[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]-1-methylcyclopentan-1-ol is sourced from PubChem (CID 134253044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).