(2S)-1-[(2R)-2-cyclopropylpyrrolidin-1-yl]-2-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]butan-1-one

C23H30N8O — CID 134519468

IUPAC(2S)-1-[(2R)-2-cyclopropylpyrrolidin-1-yl]-2-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]butan-1-one
SMILESCC[C@H](Nc1ncnc2c1nc(-c1cnc(C)nc1)n2CC)C(=O)N1CCC[C@@H]1C1CC1
InChIInChI=1S/C23H30N8O/c1-4-17(23(32)31-10-6-7-18(31)15-8-9-15)28-20-19-22(27-13-26-20)30(5-2)21(29-19)16-11-24-14(3)25-12-16/h11-13,15,17-18H,4-10H2,1-3H3,(H,26,27,28)/t17-,18+/m0/s1
InChIKeyHPLPIQKAOCIRAG-ZWKOTPCHSA-N
MW434.55 g/mol
LogP3.20
Rot. Bonds7

About (2S)-1-[(2R)-2-cyclopropylpyrrolidin-1-yl]-2-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]butan-1-one

(2S)-1-[(2R)-2-cyclopropylpyrrolidin-1-yl]-2-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]butan-1-one (PubChem CID 134519468) has the molecular formula C23H30N8O and a molecular weight of 434.55 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-cyclopropylpyrrolidin-1-yl]-2-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]butan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-cyclopropylpyrrolidin-1-yl]-2-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]butan-1-one
PubChem CID134519468
Molecular FormulaC23H30N8O
Molecular Weight434.55 g/mol
Exact Mass434.25
IUPAC Name(2S)-1-[(2R)-2-cyclopropylpyrrolidin-1-yl]-2-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]butan-1-one
SMILESCC[C@H](Nc1ncnc2c1nc(-c1cnc(C)nc1)n2CC)C(=O)N1CCC[C@@H]1C1CC1
InChIInChI=1S/C23H30N8O/c1-4-17(23(32)31-10-6-7-18(31)15-8-9-15)28-20-19-22(27-13-26-20)30(5-2)21(29-19)16-11-24-14(3)25-12-16/h11-13,15,17-18H,4-10H2,1-3H3,(H,26,27,28)/t17-,18+/m0/s1
InChIKeyHPLPIQKAOCIRAG-ZWKOTPCHSA-N
XLogP3.20
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.55
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-cyclopropylpyrrolidin-1-yl]-2-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]butan-1-one?
The IUPAC name of (2S)-1-[(2R)-2-cyclopropylpyrrolidin-1-yl]-2-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]butan-1-one (CID 134519468) is (2S)-1-[(2R)-2-cyclopropylpyrrolidin-1-yl]-2-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]butan-1-one.
What is the SMILES notation for (2S)-1-[(2R)-2-cyclopropylpyrrolidin-1-yl]-2-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]butan-1-one?
The canonical SMILES for (2S)-1-[(2R)-2-cyclopropylpyrrolidin-1-yl]-2-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]butan-1-one is CC[C@H](Nc1ncnc2c1nc(-c1cnc(C)nc1)n2CC)C(=O)N1CCC[C@@H]1C1CC1.
What is the InChIKey of (2S)-1-[(2R)-2-cyclopropylpyrrolidin-1-yl]-2-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]butan-1-one?
The InChIKey is HPLPIQKAOCIRAG-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H30N8O/c1-4-17(23(32)31-10-6-7-18(31)15-8-9-15)28-20-19-22(27-13-26-20)30(5-2)21(29-19)16-11-24-14(3)25-12-16/h11-13,15,17-18H,4-10H2,1-3H3,(H,26,27,28)/t17-,18+/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-cyclopropylpyrrolidin-1-yl]-2-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]butan-1-one?
(2S)-1-[(2R)-2-cyclopropylpyrrolidin-1-yl]-2-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]butan-1-one has a molecular weight of 434.55 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-cyclopropylpyrrolidin-1-yl]-2-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]butan-1-one is sourced from PubChem (CID 134519468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).