(4S)-1-[5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-phenylpent-2-yn-1-one

C24H28N4O2 — CID 122643150

IUPAC(4S)-1-[5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-phenylpent-2-yn-1-one
SMILESC[C@H](C#CC(=O)N1Cc2nc(NC3CCOCC3)ncc2C1(C)C)c1ccccc1
InChIInChI=1S/C24H28N4O2/c1-17(18-7-5-4-6-8-18)9-10-22(29)28-16-21-20(24(28,2)3)15-25-23(27-21)26-19-11-13-30-14-12-19/h4-8,15,17,19H,11-14,16H2,1-3H3,(H,25,26,27)/t17-/m1/s1
InChIKeyZKGLSDSPNGBPGL-QGZVFWFLSA-N
MW404.51 g/mol
LogP3.45
Rot. Bonds3

About (4S)-1-[5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-phenylpent-2-yn-1-one

(4S)-1-[5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-phenylpent-2-yn-1-one (PubChem CID 122643150) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is (4S)-1-[5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-phenylpent-2-yn-1-one.

Molecular Properties

Compound Name(4S)-1-[5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-phenylpent-2-yn-1-one
PubChem CID122643150
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name(4S)-1-[5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-phenylpent-2-yn-1-one
SMILESC[C@H](C#CC(=O)N1Cc2nc(NC3CCOCC3)ncc2C1(C)C)c1ccccc1
InChIInChI=1S/C24H28N4O2/c1-17(18-7-5-4-6-8-18)9-10-22(29)28-16-21-20(24(28,2)3)15-25-23(27-21)26-19-11-13-30-14-12-19/h4-8,15,17,19H,11-14,16H2,1-3H3,(H,25,26,27)/t17-/m1/s1
InChIKeyZKGLSDSPNGBPGL-QGZVFWFLSA-N
XLogP3.45
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-phenylpent-2-yn-1-one?
The IUPAC name of (4S)-1-[5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-phenylpent-2-yn-1-one (CID 122643150) is (4S)-1-[5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-phenylpent-2-yn-1-one.
What is the SMILES notation for (4S)-1-[5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-phenylpent-2-yn-1-one?
The canonical SMILES for (4S)-1-[5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-phenylpent-2-yn-1-one is C[C@H](C#CC(=O)N1Cc2nc(NC3CCOCC3)ncc2C1(C)C)c1ccccc1.
What is the InChIKey of (4S)-1-[5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-phenylpent-2-yn-1-one?
The InChIKey is ZKGLSDSPNGBPGL-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-17(18-7-5-4-6-8-18)9-10-22(29)28-16-21-20(24(28,2)3)15-25-23(27-21)26-19-11-13-30-14-12-19/h4-8,15,17,19H,11-14,16H2,1-3H3,(H,25,26,27)/t17-/m1/s1.
What are the key properties of (4S)-1-[5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-phenylpent-2-yn-1-one?
(4S)-1-[5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-phenylpent-2-yn-1-one has a molecular weight of 404.51 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-phenylpent-2-yn-1-one is sourced from PubChem (CID 122643150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).