(2S,4R)-N-cyclopropyl-N-(deuteriomethyl)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-2-carboxamide

C21H27N9O — CID 140856801

IUPAC(2S,4R)-N-cyclopropyl-N-(deuteriomethyl)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-2-carboxamide
SMILES[2H]CN(C(=O)[C@@H]1C[C@@H](Nc2ncnc3c2nc(-c2cnc(C)nc2)n3CC)CN1)C1CC1
InChIInChI=1S/C21H27N9O/c1-4-30-19(13-8-22-12(2)23-9-13)28-17-18(25-11-26-20(17)30)27-14-7-16(24-10-14)21(31)29(3)15-5-6-15/h8-9,11,14-16,24H,4-7,10H2,1-3H3,(H,25,26,27)/t14-,16+/m1/s1/i3D
InChIKeyWCKMCCACNANWSM-BQSKGXCNSA-N
MW422.52 g/mol
LogP1.37
Rot. Bonds7

About (2S,4R)-N-cyclopropyl-N-(deuteriomethyl)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-2-carboxamide

(2S,4R)-N-cyclopropyl-N-(deuteriomethyl)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-2-carboxamide (PubChem CID 140856801) has the molecular formula C21H27N9O and a molecular weight of 422.52 g/mol. Its IUPAC name is (2S,4R)-N-cyclopropyl-N-(deuteriomethyl)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-cyclopropyl-N-(deuteriomethyl)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-2-carboxamide
PubChem CID140856801
Molecular FormulaC21H27N9O
Molecular Weight422.52 g/mol
Exact Mass422.24
IUPAC Name(2S,4R)-N-cyclopropyl-N-(deuteriomethyl)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-2-carboxamide
SMILES[2H]CN(C(=O)[C@@H]1C[C@@H](Nc2ncnc3c2nc(-c2cnc(C)nc2)n3CC)CN1)C1CC1
InChIInChI=1S/C21H27N9O/c1-4-30-19(13-8-22-12(2)23-9-13)28-17-18(25-11-26-20(17)30)27-14-7-16(24-10-14)21(31)29(3)15-5-6-15/h8-9,11,14-16,24H,4-7,10H2,1-3H3,(H,25,26,27)/t14-,16+/m1/s1/i3D
InChIKeyWCKMCCACNANWSM-BQSKGXCNSA-N
XLogP1.37
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S,4R)-N-cyclopropyl-N-(deuteriomethyl)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-N-cyclopropyl-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-N-methylcyclopentane-1-carboxamide
CID 144626881
methyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]cyclopentane-1-carboxylate
CID 90157873
cyclopropyl-[(2R,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 90168731
1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]piperidin-1-yl]propan-1-one
CID 90168943
1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one
CID 90168902
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
[(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
2-azabicyclo[3.1.0]hexan-6-yl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 90159001
(3,3-dimethylcyclobutyl)-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 74762800
(2R,4S)-1-(cyclopropanecarbonyl)-N-[2-(dimethylamino)ethyl]-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-2-carboxamide
CID 90168661

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-cyclopropyl-N-(deuteriomethyl)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-cyclopropyl-N-(deuteriomethyl)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-2-carboxamide (CID 140856801) is (2S,4R)-N-cyclopropyl-N-(deuteriomethyl)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-cyclopropyl-N-(deuteriomethyl)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-cyclopropyl-N-(deuteriomethyl)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-2-carboxamide is [2H]CN(C(=O)[C@@H]1C[C@@H](Nc2ncnc3c2nc(-c2cnc(C)nc2)n3CC)CN1)C1CC1.
What is the InChIKey of (2S,4R)-N-cyclopropyl-N-(deuteriomethyl)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-2-carboxamide?
The InChIKey is WCKMCCACNANWSM-BQSKGXCNSA-N. The full InChI is InChI=1S/C21H27N9O/c1-4-30-19(13-8-22-12(2)23-9-13)28-17-18(25-11-26-20(17)30)27-14-7-16(24-10-14)21(31)29(3)15-5-6-15/h8-9,11,14-16,24H,4-7,10H2,1-3H3,(H,25,26,27)/t14-,16+/m1/s1/i3D.
What are the key properties of (2S,4R)-N-cyclopropyl-N-(deuteriomethyl)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-2-carboxamide?
(2S,4R)-N-cyclopropyl-N-(deuteriomethyl)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-2-carboxamide has a molecular weight of 422.52 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-cyclopropyl-N-(deuteriomethyl)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 140856801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).