cyclopropyl-[4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-3,3-difluoropyrrolidin-1-yl]methanone

C20H22F2N8O — CID 74763651

IUPACcyclopropyl-[4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-3,3-difluoropyrrolidin-1-yl]methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(NC3CN(C(=O)C4CC4)CC3(F)F)ncnc21
InChIInChI=1S/C20H22F2N8O/c1-3-30-17(13-6-23-11(2)24-7-13)28-15-16(25-10-26-18(15)30)27-14-8-29(9-20(14,21)22)19(31)12-4-5-12/h6-7,10,12,14H,3-5,8-9H2,1-2H3,(H,25,26,27)
InChIKeyRIYFJGMLTLZGPW-UHFFFAOYSA-N
MW428.45 g/mol
LogP2.28
Rot. Bonds5

About cyclopropyl-[4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-3,3-difluoropyrrolidin-1-yl]methanone

cyclopropyl-[4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-3,3-difluoropyrrolidin-1-yl]methanone (PubChem CID 74763651) has the molecular formula C20H22F2N8O and a molecular weight of 428.45 g/mol. Its IUPAC name is cyclopropyl-[4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-3,3-difluoropyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-3,3-difluoropyrrolidin-1-yl]methanone
PubChem CID74763651
Molecular FormulaC20H22F2N8O
Molecular Weight428.45 g/mol
Exact Mass428.19
IUPAC Namecyclopropyl-[4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-3,3-difluoropyrrolidin-1-yl]methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(NC3CN(C(=O)C4CC4)CC3(F)F)ncnc21
InChIInChI=1S/C20H22F2N8O/c1-3-30-17(13-6-23-11(2)24-7-13)28-15-16(25-10-26-18(15)30)27-14-8-29(9-20(14,21)22)19(31)12-4-5-12/h6-7,10,12,14H,3-5,8-9H2,1-2H3,(H,25,26,27)
InChIKeyRIYFJGMLTLZGPW-UHFFFAOYSA-N
XLogP2.28
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-3,3-difluoropyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-3,3-difluoropyrrolidin-1-yl]methanone (CID 74763651) is cyclopropyl-[4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-3,3-difluoropyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-3,3-difluoropyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-3,3-difluoropyrrolidin-1-yl]methanone is CCn1c(-c2cnc(C)nc2)nc2c(NC3CN(C(=O)C4CC4)CC3(F)F)ncnc21.
What is the InChIKey of cyclopropyl-[4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-3,3-difluoropyrrolidin-1-yl]methanone?
The InChIKey is RIYFJGMLTLZGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N8O/c1-3-30-17(13-6-23-11(2)24-7-13)28-15-16(25-10-26-18(15)30)27-14-8-29(9-20(14,21)22)19(31)12-4-5-12/h6-7,10,12,14H,3-5,8-9H2,1-2H3,(H,25,26,27).
What are the key properties of cyclopropyl-[4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-3,3-difluoropyrrolidin-1-yl]methanone?
cyclopropyl-[4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-3,3-difluoropyrrolidin-1-yl]methanone has a molecular weight of 428.45 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-3,3-difluoropyrrolidin-1-yl]methanone is sourced from PubChem (CID 74763651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).