[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]methylamino]pyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone

C24H32N8O2 — CID 140856789

IUPAC[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]methylamino]pyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(CN[C@H]3CCN(C(=O)C4CCC(O)CC4)C3)ncnc21
InChIInChI=1S/C24H32N8O2/c1-3-32-22(17-10-25-15(2)26-11-17)30-21-20(28-14-29-23(21)32)12-27-18-8-9-31(13-18)24(34)16-4-6-19(33)7-5-16/h10-11,14,16,18-19,27,33H,3-9,12-13H2,1-2H3/t16?,18-,19?/m0/s1
InChIKeyWFDHENVOWQSYKU-AVAKVYKDSA-N
MW464.57 g/mol
LogP1.85
Rot. Bonds6

About [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]methylamino]pyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone

[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]methylamino]pyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone (PubChem CID 140856789) has the molecular formula C24H32N8O2 and a molecular weight of 464.57 g/mol. Its IUPAC name is [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]methylamino]pyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone.

Molecular Properties

Compound Name[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]methylamino]pyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone
PubChem CID140856789
Molecular FormulaC24H32N8O2
Molecular Weight464.57 g/mol
Exact Mass464.26
IUPAC Name[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]methylamino]pyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(CN[C@H]3CCN(C(=O)C4CCC(O)CC4)C3)ncnc21
InChIInChI=1S/C24H32N8O2/c1-3-32-22(17-10-25-15(2)26-11-17)30-21-20(28-14-29-23(21)32)12-27-18-8-9-31(13-18)24(34)16-4-6-19(33)7-5-16/h10-11,14,16,18-19,27,33H,3-9,12-13H2,1-2H3/t16?,18-,19?/m0/s1
InChIKeyWFDHENVOWQSYKU-AVAKVYKDSA-N
XLogP1.85
TPSA121.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

cyclopropyl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone;N-(2-hydroxyethyl)formamide
CID 144626878
(3,3-dimethylcyclobutyl)-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 74762800
cyclopentyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone
CID 123396756
[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(1-propan-2-ylazetidin-3-yl)methanone
CID 90168621
[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(1-propan-2-ylazetidin-3-yl)methanone
CID 74763004
[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(oxolan-3-yl)methanone
CID 164622721
cyclopropyl-[3-[[9-ethyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 90159114
cyclopropyl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-4-hydroxypyrrolidin-1-yl]methanone
CID 90158748
(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-N-(2-hydroxyethyl)pyrrolidine-1-carboxamide
CID 90168882
1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]piperidin-1-yl]propan-1-one
CID 90168943
[(3S)-3-[[8-(5-chloro-3-pyridinyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-cyclopropylmethanone
CID 90158738
cyclopropyl-[3-ethyl-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 90158416

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]methylamino]pyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone?
The IUPAC name of [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]methylamino]pyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone (CID 140856789) is [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]methylamino]pyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone.
What is the SMILES notation for [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]methylamino]pyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone?
The canonical SMILES for [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]methylamino]pyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone is CCn1c(-c2cnc(C)nc2)nc2c(CN[C@H]3CCN(C(=O)C4CCC(O)CC4)C3)ncnc21.
What is the InChIKey of [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]methylamino]pyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone?
The InChIKey is WFDHENVOWQSYKU-AVAKVYKDSA-N. The full InChI is InChI=1S/C24H32N8O2/c1-3-32-22(17-10-25-15(2)26-11-17)30-21-20(28-14-29-23(21)32)12-27-18-8-9-31(13-18)24(34)16-4-6-19(33)7-5-16/h10-11,14,16,18-19,27,33H,3-9,12-13H2,1-2H3/t16?,18-,19?/m0/s1.
What are the key properties of [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]methylamino]pyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone?
[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]methylamino]pyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone has a molecular weight of 464.57 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]methylamino]pyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone is sourced from PubChem (CID 140856789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).