1-[(3S)-3-[[8-(2-methylpyrimidin-5-yl)-9-propylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one

C20H26N8O — CID 90168839

IUPAC1-[(3S)-3-[[8-(2-methylpyrimidin-5-yl)-9-propylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
SMILESCCCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)CC)C3)ncnc21
InChIInChI=1S/C20H26N8O/c1-4-7-28-19(14-9-21-13(3)22-10-14)26-17-18(23-12-24-20(17)28)25-15-6-8-27(11-15)16(29)5-2/h9-10,12,15H,4-8,11H2,1-3H3,(H,23,24,25)/t15-/m0/s1
InChIKeyRFTOGWFFCBAIPK-HNNXBMFYSA-N
MW394.48 g/mol
LogP2.42
Rot. Bonds6

About 1-[(3S)-3-[[8-(2-methylpyrimidin-5-yl)-9-propylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one

1-[(3S)-3-[[8-(2-methylpyrimidin-5-yl)-9-propylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one (PubChem CID 90168839) has the molecular formula C20H26N8O and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-[(3S)-3-[[8-(2-methylpyrimidin-5-yl)-9-propylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[[8-(2-methylpyrimidin-5-yl)-9-propylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
PubChem CID90168839
Molecular FormulaC20H26N8O
Molecular Weight394.48 g/mol
Exact Mass394.22
IUPAC Name1-[(3S)-3-[[8-(2-methylpyrimidin-5-yl)-9-propylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
SMILESCCCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)CC)C3)ncnc21
InChIInChI=1S/C20H26N8O/c1-4-7-28-19(14-9-21-13(3)22-10-14)26-17-18(23-12-24-20(17)28)25-15-6-8-27(11-15)16(29)5-2/h9-10,12,15H,4-8,11H2,1-3H3,(H,23,24,25)/t15-/m0/s1
InChIKeyRFTOGWFFCBAIPK-HNNXBMFYSA-N
XLogP2.42
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

cyclopropyl[(3S)-3-{[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]amino}pyrrolidin-1-yl]methanone
CID 90168938
1-[(3S)-3-[[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 90168822
[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxyazetidin-1-yl)methanone
CID 90168876
cyclobutyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 90168940
[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone
CID 121483559
1-[3-[[8-(1-Ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]azetidin-1-yl]propan-1-one
CID 74763795
1-[(3S)-3-[[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 90168642
1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 90168772
1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 90168824
1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-propylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 90168847
1-[(3R)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 90168935
[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 90168937

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[8-(2-methylpyrimidin-5-yl)-9-propylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S)-3-[[8-(2-methylpyrimidin-5-yl)-9-propylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one (CID 90168839) is 1-[(3S)-3-[[8-(2-methylpyrimidin-5-yl)-9-propylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[[8-(2-methylpyrimidin-5-yl)-9-propylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-[[8-(2-methylpyrimidin-5-yl)-9-propylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one is CCCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)CC)C3)ncnc21.
What is the InChIKey of 1-[(3S)-3-[[8-(2-methylpyrimidin-5-yl)-9-propylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
The InChIKey is RFTOGWFFCBAIPK-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26N8O/c1-4-7-28-19(14-9-21-13(3)22-10-14)26-17-18(23-12-24-20(17)28)25-15-6-8-27(11-15)16(29)5-2/h9-10,12,15H,4-8,11H2,1-3H3,(H,23,24,25)/t15-/m0/s1.
What are the key properties of 1-[(3S)-3-[[8-(2-methylpyrimidin-5-yl)-9-propylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
1-[(3S)-3-[[8-(2-methylpyrimidin-5-yl)-9-propylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one has a molecular weight of 394.48 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[8-(2-methylpyrimidin-5-yl)-9-propylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 90168839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).