(2,2-difluorocyclopropyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone

C20H22F2N8O — CID 90168607

IUPAC(2,2-difluorocyclopropyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)C4CC4(F)F)C3)ncnc21
InChIInChI=1S/C20H22F2N8O/c1-3-30-17(12-7-23-11(2)24-8-12)28-15-16(25-10-26-18(15)30)27-13-4-5-29(9-13)19(31)14-6-20(14,21)22/h7-8,10,13-14H,3-6,9H2,1-2H3,(H,25,26,27)/t13-,14?/m0/s1
InChIKeyKRXHWNCGQOOVKY-LSLKUGRBSA-N
MW428.45 g/mol
LogP2.28
Rot. Bonds5

About (2,2-difluorocyclopropyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone

(2,2-difluorocyclopropyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone (PubChem CID 90168607) has the molecular formula C20H22F2N8O and a molecular weight of 428.45 g/mol. Its IUPAC name is (2,2-difluorocyclopropyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,2-difluorocyclopropyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
PubChem CID90168607
Molecular FormulaC20H22F2N8O
Molecular Weight428.45 g/mol
Exact Mass428.19
IUPAC Name(2,2-difluorocyclopropyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)C4CC4(F)F)C3)ncnc21
InChIInChI=1S/C20H22F2N8O/c1-3-30-17(12-7-23-11(2)24-8-12)28-15-16(25-10-26-18(15)30)27-13-4-5-29(9-13)19(31)14-6-20(14,21)22/h7-8,10,13-14H,3-6,9H2,1-2H3,(H,25,26,27)/t13-,14?/m0/s1
InChIKeyKRXHWNCGQOOVKY-LSLKUGRBSA-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 (2,2-difluorocyclopropyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone?
The IUPAC name of (2,2-difluorocyclopropyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone (CID 90168607) is (2,2-difluorocyclopropyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,2-difluorocyclopropyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone?
The canonical SMILES for (2,2-difluorocyclopropyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone is CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)C4CC4(F)F)C3)ncnc21.
What is the InChIKey of (2,2-difluorocyclopropyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone?
The InChIKey is KRXHWNCGQOOVKY-LSLKUGRBSA-N. The full InChI is InChI=1S/C20H22F2N8O/c1-3-30-17(12-7-23-11(2)24-8-12)28-15-16(25-10-26-18(15)30)27-13-4-5-29(9-13)19(31)14-6-20(14,21)22/h7-8,10,13-14H,3-6,9H2,1-2H3,(H,25,26,27)/t13-,14?/m0/s1.
What are the key properties of (2,2-difluorocyclopropyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone?
(2,2-difluorocyclopropyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-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 (2,2-difluorocyclopropyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 90168607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).