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

C18H22N8O — CID 90168642

IUPAC1-[(3S)-3-[[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2cnc(C)nc2)n3C)C1
InChIInChI=1S/C18H22N8O/c1-4-14(27)26-6-5-13(9-26)23-16-15-18(22-10-21-16)25(3)17(24-15)12-7-19-11(2)20-8-12/h7-8,10,13H,4-6,9H2,1-3H3,(H,21,22,23)/t13-/m0/s1
InChIKeyPFVNWFNFIMJELY-ZDUSSCGKSA-N
MW366.43 g/mol
LogP1.55
Rot. Bonds4

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

1-[(3S)-3-[[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one (PubChem CID 90168642) has the molecular formula C18H22N8O and a molecular weight of 366.43 g/mol. Its IUPAC name is 1-[(3S)-3-[[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
PubChem CID90168642
Molecular FormulaC18H22N8O
Molecular Weight366.43 g/mol
Exact Mass366.19
IUPAC Name1-[(3S)-3-[[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2cnc(C)nc2)n3C)C1
InChIInChI=1S/C18H22N8O/c1-4-14(27)26-6-5-13(9-26)23-16-15-18(22-10-21-16)25(3)17(24-15)12-7-19-11(2)20-8-12/h7-8,10,13H,4-6,9H2,1-3H3,(H,21,22,23)/t13-/m0/s1
InChIKeyPFVNWFNFIMJELY-ZDUSSCGKSA-N
XLogP1.55
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S)-3-[[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one (CID 90168642) is 1-[(3S)-3-[[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-[[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2cnc(C)nc2)n3C)C1.
What is the InChIKey of 1-[(3S)-3-[[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
The InChIKey is PFVNWFNFIMJELY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N8O/c1-4-14(27)26-6-5-13(9-26)23-16-15-18(22-10-21-16)25(3)17(24-15)12-7-19-11(2)20-8-12/h7-8,10,13H,4-6,9H2,1-3H3,(H,21,22,23)/t13-/m0/s1.
What are the key properties of 1-[(3S)-3-[[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
1-[(3S)-3-[[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one has a molecular weight of 366.43 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 90168642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).