1-[(3S)-3-[[9-methyl-8-(6-methyl-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one

C19H23N7O — CID 90168626

IUPAC1-[(3S)-3-[[9-methyl-8-(6-methyl-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2ccc(C)nc2)n3C)C1
InChIInChI=1S/C19H23N7O/c1-4-15(27)26-8-7-14(10-26)23-17-16-19(22-11-21-17)25(3)18(24-16)13-6-5-12(2)20-9-13/h5-6,9,11,14H,4,7-8,10H2,1-3H3,(H,21,22,23)/t14-/m0/s1
InChIKeyXDEGVBQMIAIWOQ-AWEZNQCLSA-N
MW365.44 g/mol
LogP2.16
Rot. Bonds4

About 1-[(3S)-3-[[9-methyl-8-(6-methyl-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one

1-[(3S)-3-[[9-methyl-8-(6-methyl-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one (PubChem CID 90168626) has the molecular formula C19H23N7O and a molecular weight of 365.44 g/mol. Its IUPAC name is 1-[(3S)-3-[[9-methyl-8-(6-methyl-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[[9-methyl-8-(6-methyl-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
PubChem CID90168626
Molecular FormulaC19H23N7O
Molecular Weight365.44 g/mol
Exact Mass365.20
IUPAC Name1-[(3S)-3-[[9-methyl-8-(6-methyl-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2ccc(C)nc2)n3C)C1
InChIInChI=1S/C19H23N7O/c1-4-15(27)26-8-7-14(10-26)23-17-16-19(22-11-21-17)25(3)18(24-16)13-6-5-12(2)20-9-13/h5-6,9,11,14H,4,7-8,10H2,1-3H3,(H,21,22,23)/t14-/m0/s1
InChIKeyXDEGVBQMIAIWOQ-AWEZNQCLSA-N
XLogP2.16
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[9-methyl-8-(6-methyl-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S)-3-[[9-methyl-8-(6-methyl-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one (CID 90168626) is 1-[(3S)-3-[[9-methyl-8-(6-methyl-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[[9-methyl-8-(6-methyl-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-[[9-methyl-8-(6-methyl-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2ccc(C)nc2)n3C)C1.
What is the InChIKey of 1-[(3S)-3-[[9-methyl-8-(6-methyl-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
The InChIKey is XDEGVBQMIAIWOQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23N7O/c1-4-15(27)26-8-7-14(10-26)23-17-16-19(22-11-21-17)25(3)18(24-16)13-6-5-12(2)20-9-13/h5-6,9,11,14H,4,7-8,10H2,1-3H3,(H,21,22,23)/t14-/m0/s1.
What are the key properties of 1-[(3S)-3-[[9-methyl-8-(6-methyl-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
1-[(3S)-3-[[9-methyl-8-(6-methyl-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one has a molecular weight of 365.44 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[9-methyl-8-(6-methyl-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 90168626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).