ethyl 3-[4-[[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]propanoate

C21H35N5O5S — CID 171717304

IUPACethyl 3-[4-[[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]propanoate
SMILESCCOC(=O)CCc1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N[C@@H]1CCC[C@@]1(C)O
InChIInChI=1S/C21H35N5O5S/c1-4-31-18(27)8-7-15-14-22-20(23-16-9-12-26(13-10-16)32(3,29)30)25-19(15)24-17-6-5-11-21(17,2)28/h14,16-17,28H,4-13H2,1-3H3,(H2,22,23,24,25)/t17-,21-/m1/s1
InChIKeyOQLRZBOGFAOEKX-DYESRHJHSA-N
MW469.61 g/mol
LogP1.52
Rot. Bonds9

About ethyl 3-[4-[[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]propanoate

ethyl 3-[4-[[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]propanoate (PubChem CID 171717304) has the molecular formula C21H35N5O5S and a molecular weight of 469.61 g/mol. Its IUPAC name is ethyl 3-[4-[[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]propanoate
PubChem CID171717304
Molecular FormulaC21H35N5O5S
Molecular Weight469.61 g/mol
Exact Mass469.24
IUPAC Nameethyl 3-[4-[[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]propanoate
SMILESCCOC(=O)CCc1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N[C@@H]1CCC[C@@]1(C)O
InChIInChI=1S/C21H35N5O5S/c1-4-31-18(27)8-7-15-14-22-20(23-16-9-12-26(13-10-16)32(3,29)30)25-19(15)24-17-6-5-11-21(17,2)28/h14,16-17,28H,4-13H2,1-3H3,(H2,22,23,24,25)/t17-,21-/m1/s1
InChIKeyOQLRZBOGFAOEKX-DYESRHJHSA-N
XLogP1.52
TPSA133.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

cis-(1R,2R)-2-[[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]-1-methylcyclopentan-1-ol
CID 134253044
(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 2-[8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]acetate
CID 134247619
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
CID 174093131
CID 174093131
2-[(1-ethylsulfonylpiperidin-4-yl)amino]-8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one
CID 134253078
[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-ethoxy-5-fluorophenyl)methanone
CID 10455752
[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-methylphenyl)methanone
CID 56680002
(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 ethyl 3-[4-[[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]propanoate?
The IUPAC name of ethyl 3-[4-[[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]propanoate (CID 171717304) is ethyl 3-[4-[[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-[[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]propanoate?
The canonical SMILES for ethyl 3-[4-[[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]propanoate is CCOC(=O)CCc1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N[C@@H]1CCC[C@@]1(C)O.
What is the InChIKey of ethyl 3-[4-[[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]propanoate?
The InChIKey is OQLRZBOGFAOEKX-DYESRHJHSA-N. The full InChI is InChI=1S/C21H35N5O5S/c1-4-31-18(27)8-7-15-14-22-20(23-16-9-12-26(13-10-16)32(3,29)30)25-19(15)24-17-6-5-11-21(17,2)28/h14,16-17,28H,4-13H2,1-3H3,(H2,22,23,24,25)/t17-,21-/m1/s1.
What are the key properties of ethyl 3-[4-[[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]propanoate?
ethyl 3-[4-[[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]propanoate has a molecular weight of 469.61 g/mol, XLogP of 1.52, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]propanoate is sourced from PubChem (CID 171717304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).