cyclopropyl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone;N-(2-hydroxyethyl)formamide

C23H31N9O3 — CID 144626878

IUPACcyclopropyl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone;N-(2-hydroxyethyl)formamide
SMILESCCn1c(-c2cnc(C)nc2)nc2c(NC3CCN(C(=O)C4CC4)C3)ncnc21.O=CNCCO
InChIInChI=1S/C20H24N8O.C3H7NO2/c1-3-28-18(14-8-21-12(2)22-9-14)26-16-17(23-11-24-19(16)28)25-15-6-7-27(10-15)20(29)13-4-5-13;5-2-1-4-3-6/h8-9,11,13,15H,3-7,10H2,1-2H3,(H,23,24,25);3,5H,1-2H2,(H,4,6)
InChIKeyNHCOMMBRWPWAPC-UHFFFAOYSA-N
MW481.56 g/mol
LogP0.76
Rot. Bonds8

About cyclopropyl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone;N-(2-hydroxyethyl)formamide

cyclopropyl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone;N-(2-hydroxyethyl)formamide (PubChem CID 144626878) has the molecular formula C23H31N9O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is cyclopropyl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone;N-(2-hydroxyethyl)formamide.

Molecular Properties

Compound Namecyclopropyl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone;N-(2-hydroxyethyl)formamide
PubChem CID144626878
Molecular FormulaC23H31N9O3
Molecular Weight481.56 g/mol
Exact Mass481.25
IUPAC Namecyclopropyl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone;N-(2-hydroxyethyl)formamide
SMILESCCn1c(-c2cnc(C)nc2)nc2c(NC3CCN(C(=O)C4CC4)C3)ncnc21.O=CNCCO
InChIInChI=1S/C20H24N8O.C3H7NO2/c1-3-28-18(14-8-21-12(2)22-9-14)26-16-17(23-11-24-19(16)28)25-15-6-7-27(10-15)20(29)13-4-5-13;5-2-1-4-3-6/h8-9,11,13,15H,3-7,10H2,1-2H3,(H,23,24,25);3,5H,1-2H2,(H,4,6)
InChIKeyNHCOMMBRWPWAPC-UHFFFAOYSA-N
XLogP0.76
TPSA151.05 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-N-(2-hydroxyethyl)pyrrolidine-1-carboxamide
CID 90168882
(3,3-dimethylcyclobutyl)-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 74762800
[(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
2-fluoroethyl (3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate
CID 122416940
1-bicyclo[1.1.1]pentanyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 90168617
[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]methylamino]pyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone
CID 140856789
3-[[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carbonyl]amino]propanoic acid
CID 123934887
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-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-4-hydroxypyrrolidin-1-yl]methanone
CID 90158748

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone;N-(2-hydroxyethyl)formamide?
The IUPAC name of cyclopropyl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone;N-(2-hydroxyethyl)formamide (CID 144626878) is cyclopropyl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone;N-(2-hydroxyethyl)formamide.
What is the SMILES notation for cyclopropyl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone;N-(2-hydroxyethyl)formamide?
The canonical SMILES for cyclopropyl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone;N-(2-hydroxyethyl)formamide is CCn1c(-c2cnc(C)nc2)nc2c(NC3CCN(C(=O)C4CC4)C3)ncnc21.O=CNCCO.
What is the InChIKey of cyclopropyl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone;N-(2-hydroxyethyl)formamide?
The InChIKey is NHCOMMBRWPWAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8O.C3H7NO2/c1-3-28-18(14-8-21-12(2)22-9-14)26-16-17(23-11-24-19(16)28)25-15-6-7-27(10-15)20(29)13-4-5-13;5-2-1-4-3-6/h8-9,11,13,15H,3-7,10H2,1-2H3,(H,23,24,25);3,5H,1-2H2,(H,4,6).
What are the key properties of cyclopropyl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone;N-(2-hydroxyethyl)formamide?
cyclopropyl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone;N-(2-hydroxyethyl)formamide has a molecular weight of 481.56 g/mol, XLogP of 0.76, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone;N-(2-hydroxyethyl)formamide is sourced from PubChem (CID 144626878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).