(3S)-4-[2-chloro-6-(2,2-dimethylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylmorpholine

C16H25ClN4O — CID 86663152

IUPAC(3S)-4-[2-chloro-6-(2,2-dimethylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylmorpholine
SMILESC[C@H]1COCCN1c1nc(Cl)nc2c1CN(CC(C)(C)C)C2
InChIInChI=1S/C16H25ClN4O/c1-11-9-22-6-5-21(11)14-12-7-20(10-16(2,3)4)8-13(12)18-15(17)19-14/h11H,5-10H2,1-4H3/t11-/m0/s1
InChIKeyNFVQMINQPZIWBL-NSHDSACASA-N
MW324.86 g/mol
LogP2.72
Rot. Bonds2

About (3S)-4-[2-chloro-6-(2,2-dimethylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylmorpholine

(3S)-4-[2-chloro-6-(2,2-dimethylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 86663152) has the molecular formula C16H25ClN4O and a molecular weight of 324.86 g/mol. Its IUPAC name is (3S)-4-[2-chloro-6-(2,2-dimethylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3S)-4-[2-chloro-6-(2,2-dimethylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylmorpholine
PubChem CID86663152
Molecular FormulaC16H25ClN4O
Molecular Weight324.86 g/mol
Exact Mass324.17
IUPAC Name(3S)-4-[2-chloro-6-(2,2-dimethylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylmorpholine
SMILESC[C@H]1COCCN1c1nc(Cl)nc2c1CN(CC(C)(C)C)C2
InChIInChI=1S/C16H25ClN4O/c1-11-9-22-6-5-21(11)14-12-7-20(10-16(2,3)4)8-13(12)18-15(17)19-14/h11H,5-10H2,1-4H3/t11-/m0/s1
InChIKeyNFVQMINQPZIWBL-NSHDSACASA-N
XLogP2.72
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.86
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-chloro-6-(2,2-dimethylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylmorpholine?
The IUPAC name of (3S)-4-[2-chloro-6-(2,2-dimethylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylmorpholine (CID 86663152) is (3S)-4-[2-chloro-6-(2,2-dimethylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylmorpholine.
What is the SMILES notation for (3S)-4-[2-chloro-6-(2,2-dimethylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylmorpholine?
The canonical SMILES for (3S)-4-[2-chloro-6-(2,2-dimethylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylmorpholine is C[C@H]1COCCN1c1nc(Cl)nc2c1CN(CC(C)(C)C)C2.
What is the InChIKey of (3S)-4-[2-chloro-6-(2,2-dimethylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylmorpholine?
The InChIKey is NFVQMINQPZIWBL-NSHDSACASA-N. The full InChI is InChI=1S/C16H25ClN4O/c1-11-9-22-6-5-21(11)14-12-7-20(10-16(2,3)4)8-13(12)18-15(17)19-14/h11H,5-10H2,1-4H3/t11-/m0/s1.
What are the key properties of (3S)-4-[2-chloro-6-(2,2-dimethylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylmorpholine?
(3S)-4-[2-chloro-6-(2,2-dimethylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 324.86 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-chloro-6-(2,2-dimethylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 86663152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).