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

C20H28N8O — CID 121483558

IUPAC1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@H](Nc2ncnc3c2nc(-c2cnn(CC)c2C)n3C)C1
InChIInChI=1S/C20H28N8O/c1-5-16(29)27-9-7-8-14(11-27)24-18-17-20(22-12-21-18)26(4)19(25-17)15-10-23-28(6-2)13(15)3/h10,12,14H,5-9,11H2,1-4H3,(H,21,22,24)/t14-/m0/s1
InChIKeyIFQPBOOTNHRBQE-AWEZNQCLSA-N
MW396.50 g/mol
LogP2.37
Rot. Bonds5

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

1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]piperidin-1-yl]propan-1-one (PubChem CID 121483558) has the molecular formula C20H28N8O and a molecular weight of 396.50 g/mol. Its IUPAC name is 1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]piperidin-1-yl]propan-1-one
PubChem CID121483558
Molecular FormulaC20H28N8O
Molecular Weight396.50 g/mol
Exact Mass396.24
IUPAC Name1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@H](Nc2ncnc3c2nc(-c2cnn(CC)c2C)n3C)C1
InChIInChI=1S/C20H28N8O/c1-5-16(29)27-9-7-8-14(11-27)24-18-17-20(22-12-21-18)26(4)19(25-17)15-10-23-28(6-2)13(15)3/h10,12,14H,5-9,11H2,1-4H3,(H,21,22,24)/t14-/m0/s1
InChIKeyIFQPBOOTNHRBQE-AWEZNQCLSA-N
XLogP2.37
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 52.37
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
cyclopropyl-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 90168602
[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 90168778
1-[(3S)-3-[[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 90168822
cyclobutyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 90168940
5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122181645
5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122181674
5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122181675
5-[(3S,4S)-3-amino-4-fluoropiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122181676
N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[[(3R)-piperidin-3-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122196169
N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-5-[[(3R)-piperidin-3-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122196173
US10329294, Example 90
CID 122516506

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]piperidin-1-yl]propan-1-one (CID 121483558) is 1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]piperidin-1-yl]propan-1-one is CCC(=O)N1CCC[C@H](Nc2ncnc3c2nc(-c2cnn(CC)c2C)n3C)C1.
What is the InChIKey of 1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]piperidin-1-yl]propan-1-one?
The InChIKey is IFQPBOOTNHRBQE-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H28N8O/c1-5-16(29)27-9-7-8-14(11-27)24-18-17-20(22-12-21-18)26(4)19(25-17)15-10-23-28(6-2)13(15)3/h10,12,14H,5-9,11H2,1-4H3,(H,21,22,24)/t14-/m0/s1.
What are the key properties of 1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]piperidin-1-yl]propan-1-one?
1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]piperidin-1-yl]propan-1-one has a molecular weight of 396.50 g/mol, XLogP of 2.37, 5 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-methylpurin-6-yl]amino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 121483558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).