cyclopropyl-[(3S)-3-[9-ethyl-8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone

C22H27N7O2 — CID 90166540

IUPACcyclopropyl-[(3S)-3-[9-ethyl-8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone
SMILESCCn1c(-c2cnn3c2CCCC3)nc2c(O[C@H]3CCN(C(=O)C4CC4)C3)ncnc21
InChIInChI=1S/C22H27N7O2/c1-2-28-19(16-11-25-29-9-4-3-5-17(16)29)26-18-20(28)23-13-24-21(18)31-15-8-10-27(12-15)22(30)14-6-7-14/h11,13-15H,2-10,12H2,1H3/t15-/m0/s1
InChIKeyWHTCZKIEIJMOSY-HNNXBMFYSA-N
MW421.51 g/mol
LogP2.44
Rot. Bonds5

About cyclopropyl-[(3S)-3-[9-ethyl-8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone

cyclopropyl-[(3S)-3-[9-ethyl-8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone (PubChem CID 90166540) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is cyclopropyl-[(3S)-3-[9-ethyl-8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(3S)-3-[9-ethyl-8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone
PubChem CID90166540
Molecular FormulaC22H27N7O2
Molecular Weight421.51 g/mol
Exact Mass421.22
IUPAC Namecyclopropyl-[(3S)-3-[9-ethyl-8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone
SMILESCCn1c(-c2cnn3c2CCCC3)nc2c(O[C@H]3CCN(C(=O)C4CC4)C3)ncnc21
InChIInChI=1S/C22H27N7O2/c1-2-28-19(16-11-25-29-9-4-3-5-17(16)29)26-18-20(28)23-13-24-21(18)31-15-8-10-27(12-15)22(30)14-6-7-14/h11,13-15H,2-10,12H2,1H3/t15-/m0/s1
InChIKeyWHTCZKIEIJMOSY-HNNXBMFYSA-N
XLogP2.44
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3S)-3-[9-ethyl-8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[(3S)-3-[9-ethyl-8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone (CID 90166540) is cyclopropyl-[(3S)-3-[9-ethyl-8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[(3S)-3-[9-ethyl-8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(3S)-3-[9-ethyl-8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone is CCn1c(-c2cnn3c2CCCC3)nc2c(O[C@H]3CCN(C(=O)C4CC4)C3)ncnc21.
What is the InChIKey of cyclopropyl-[(3S)-3-[9-ethyl-8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone?
The InChIKey is WHTCZKIEIJMOSY-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H27N7O2/c1-2-28-19(16-11-25-29-9-4-3-5-17(16)29)26-18-20(28)23-13-24-21(18)31-15-8-10-27(12-15)22(30)14-6-7-14/h11,13-15H,2-10,12H2,1H3/t15-/m0/s1.
What are the key properties of cyclopropyl-[(3S)-3-[9-ethyl-8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone?
cyclopropyl-[(3S)-3-[9-ethyl-8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone has a molecular weight of 421.51 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(3S)-3-[9-ethyl-8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 90166540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).