1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-propylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one

C21H30N8O — CID 90168847

IUPAC1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-propylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
SMILESCCCn1c(-c2cnn(CC)c2C)nc2c(N[C@H]3CCN(C(=O)CC)C3)ncnc21
InChIInChI=1S/C21H30N8O/c1-5-9-28-20(16-11-24-29(7-3)14(16)4)26-18-19(22-13-23-21(18)28)25-15-8-10-27(12-15)17(30)6-2/h11,13,15H,5-10,12H2,1-4H3,(H,22,23,25)/t15-/m0/s1
InChIKeyYZIQWCCWCHYCEF-HNNXBMFYSA-N
MW410.53 g/mol
LogP2.85
Rot. Bonds7

About 1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-propylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one

1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-propylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one (PubChem CID 90168847) has the molecular formula C21H30N8O and a molecular weight of 410.53 g/mol. Its IUPAC name is 1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-propylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-propylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
PubChem CID90168847
Molecular FormulaC21H30N8O
Molecular Weight410.53 g/mol
Exact Mass410.25
IUPAC Name1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-propylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
SMILESCCCn1c(-c2cnn(CC)c2C)nc2c(N[C@H]3CCN(C(=O)CC)C3)ncnc21
InChIInChI=1S/C21H30N8O/c1-5-9-28-20(16-11-24-29(7-3)14(16)4)26-18-19(22-13-23-21(18)28)25-15-8-10-27(12-15)17(30)6-2/h11,13,15H,5-10,12H2,1-4H3,(H,22,23,25)/t15-/m0/s1
InChIKeyYZIQWCCWCHYCEF-HNNXBMFYSA-N
XLogP2.85
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-propylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-propylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one (CID 90168847) is 1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-propylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-propylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-propylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one is CCCn1c(-c2cnn(CC)c2C)nc2c(N[C@H]3CCN(C(=O)CC)C3)ncnc21.
What is the InChIKey of 1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-propylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
The InChIKey is YZIQWCCWCHYCEF-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H30N8O/c1-5-9-28-20(16-11-24-29(7-3)14(16)4)26-18-19(22-13-23-21(18)28)25-15-8-10-27(12-15)17(30)6-2/h11,13,15H,5-10,12H2,1-4H3,(H,22,23,25)/t15-/m0/s1.
What are the key properties of 1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-propylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-propylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one has a molecular weight of 410.53 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-propylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 90168847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).