cyclopropyl-[(2R,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C21H26N8O2 — CID 90168731

IUPACcyclopropyl-[(2R,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3C[C@H](CO)N(C(=O)C4CC4)C3)ncnc21
InChIInChI=1S/C21H26N8O2/c1-3-28-19(14-7-22-12(2)23-8-14)27-17-18(24-11-25-20(17)28)26-15-6-16(10-30)29(9-15)21(31)13-4-5-13/h7-8,11,13,15-16,30H,3-6,9-10H2,1-2H3,(H,24,25,26)/t15-,16+/m0/s1
InChIKeyWWKXFYJKMGHIFM-JKSUJKDBSA-N
MW422.49 g/mol
LogP1.40
Rot. Bonds6

About cyclopropyl-[(2R,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

cyclopropyl-[(2R,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 90168731) has the molecular formula C21H26N8O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is cyclopropyl-[(2R,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(2R,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID90168731
Molecular FormulaC21H26N8O2
Molecular Weight422.49 g/mol
Exact Mass422.22
IUPAC Namecyclopropyl-[(2R,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3C[C@H](CO)N(C(=O)C4CC4)C3)ncnc21
InChIInChI=1S/C21H26N8O2/c1-3-28-19(14-7-22-12(2)23-8-14)27-17-18(24-11-25-20(17)28)26-15-6-16(10-30)29(9-15)21(31)13-4-5-13/h7-8,11,13,15-16,30H,3-6,9-10H2,1-2H3,(H,24,25,26)/t15-,16+/m0/s1
InChIKeyWWKXFYJKMGHIFM-JKSUJKDBSA-N
XLogP1.40
TPSA121.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(2R,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[(2R,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 90168731) is cyclopropyl-[(2R,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[(2R,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(2R,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3C[C@H](CO)N(C(=O)C4CC4)C3)ncnc21.
What is the InChIKey of cyclopropyl-[(2R,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is WWKXFYJKMGHIFM-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H26N8O2/c1-3-28-19(14-7-22-12(2)23-8-14)27-17-18(24-11-25-20(17)28)26-15-6-16(10-30)29(9-15)21(31)13-4-5-13/h7-8,11,13,15-16,30H,3-6,9-10H2,1-2H3,(H,24,25,26)/t15-,16+/m0/s1.
What are the key properties of cyclopropyl-[(2R,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
cyclopropyl-[(2R,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 422.49 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(2R,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 90168731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).