(2S)-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenylbutan-1-one

C16H17N3O — CID 97354955

IUPAC(2S)-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenylbutan-1-one
SMILESCC[C@H](C(=O)N1Cc2cncnc2C1)c1ccccc1
InChIInChI=1S/C16H17N3O/c1-2-14(12-6-4-3-5-7-12)16(20)19-9-13-8-17-11-18-15(13)10-19/h3-8,11,14H,2,9-10H2,1H3/t14-/m0/s1
InChIKeyNCGKQZDOBNMINN-AWEZNQCLSA-N
MW267.33 g/mol
LogP2.51
Rot. Bonds3

About (2S)-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenylbutan-1-one

(2S)-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenylbutan-1-one (PubChem CID 97354955) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is (2S)-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenylbutan-1-one
PubChem CID97354955
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name(2S)-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenylbutan-1-one
SMILESCC[C@H](C(=O)N1Cc2cncnc2C1)c1ccccc1
InChIInChI=1S/C16H17N3O/c1-2-14(12-6-4-3-5-7-12)16(20)19-9-13-8-17-11-18-15(13)10-19/h3-8,11,14H,2,9-10H2,1H3/t14-/m0/s1
InChIKeyNCGKQZDOBNMINN-AWEZNQCLSA-N
XLogP2.51
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenylbutan-1-one?
The IUPAC name of (2S)-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenylbutan-1-one (CID 97354955) is (2S)-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenylbutan-1-one.
What is the SMILES notation for (2S)-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenylbutan-1-one?
The canonical SMILES for (2S)-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenylbutan-1-one is CC[C@H](C(=O)N1Cc2cncnc2C1)c1ccccc1.
What is the InChIKey of (2S)-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenylbutan-1-one?
The InChIKey is NCGKQZDOBNMINN-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H17N3O/c1-2-14(12-6-4-3-5-7-12)16(20)19-9-13-8-17-11-18-15(13)10-19/h3-8,11,14H,2,9-10H2,1H3/t14-/m0/s1.
What are the key properties of (2S)-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenylbutan-1-one?
(2S)-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenylbutan-1-one has a molecular weight of 267.33 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenylbutan-1-one is sourced from PubChem (CID 97354955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).