cyclopropyl-[(3S)-3-[9-ethyl-8-(5-methyl-1-phenylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone

C25H27N7O2 — CID 118556822

IUPACcyclopropyl-[(3S)-3-[9-ethyl-8-(5-methyl-1-phenylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone
SMILESCCn1c(-c2cnn(-c3ccccc3)c2C)nc2c(O[C@H]3CCN(C(=O)C4CC4)C3)ncnc21
InChIInChI=1S/C25H27N7O2/c1-3-31-22(20-13-28-32(16(20)2)18-7-5-4-6-8-18)29-21-23(31)26-15-27-24(21)34-19-11-12-30(14-19)25(33)17-9-10-17/h4-8,13,15,17,19H,3,9-12,14H2,1-2H3/t19-/m0/s1
InChIKeyGYZJOSIYNJWNIW-IBGZPJMESA-N
MW457.54 g/mol
LogP3.40
Rot. Bonds6

About cyclopropyl-[(3S)-3-[9-ethyl-8-(5-methyl-1-phenylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone

cyclopropyl-[(3S)-3-[9-ethyl-8-(5-methyl-1-phenylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone (PubChem CID 118556822) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is cyclopropyl-[(3S)-3-[9-ethyl-8-(5-methyl-1-phenylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(3S)-3-[9-ethyl-8-(5-methyl-1-phenylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone
PubChem CID118556822
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC Namecyclopropyl-[(3S)-3-[9-ethyl-8-(5-methyl-1-phenylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone
SMILESCCn1c(-c2cnn(-c3ccccc3)c2C)nc2c(O[C@H]3CCN(C(=O)C4CC4)C3)ncnc21
InChIInChI=1S/C25H27N7O2/c1-3-31-22(20-13-28-32(16(20)2)18-7-5-4-6-8-18)29-21-23(31)26-15-27-24(21)34-19-11-12-30(14-19)25(33)17-9-10-17/h4-8,13,15,17,19H,3,9-12,14H2,1-2H3/t19-/m0/s1
InChIKeyGYZJOSIYNJWNIW-IBGZPJMESA-N
XLogP3.40
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 53.40
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-(5-methyl-1-phenylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[(3S)-3-[9-ethyl-8-(5-methyl-1-phenylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone (CID 118556822) is cyclopropyl-[(3S)-3-[9-ethyl-8-(5-methyl-1-phenylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[(3S)-3-[9-ethyl-8-(5-methyl-1-phenylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(3S)-3-[9-ethyl-8-(5-methyl-1-phenylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone is CCn1c(-c2cnn(-c3ccccc3)c2C)nc2c(O[C@H]3CCN(C(=O)C4CC4)C3)ncnc21.
What is the InChIKey of cyclopropyl-[(3S)-3-[9-ethyl-8-(5-methyl-1-phenylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone?
The InChIKey is GYZJOSIYNJWNIW-IBGZPJMESA-N. The full InChI is InChI=1S/C25H27N7O2/c1-3-31-22(20-13-28-32(16(20)2)18-7-5-4-6-8-18)29-21-23(31)26-15-27-24(21)34-19-11-12-30(14-19)25(33)17-9-10-17/h4-8,13,15,17,19H,3,9-12,14H2,1-2H3/t19-/m0/s1.
What are the key properties of cyclopropyl-[(3S)-3-[9-ethyl-8-(5-methyl-1-phenylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone?
cyclopropyl-[(3S)-3-[9-ethyl-8-(5-methyl-1-phenylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone has a molecular weight of 457.54 g/mol, XLogP of 3.40, 6 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-(5-methyl-1-phenylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 118556822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).