(3S)-4-(2-chloro-6-ethyl-7,7-dimethyl-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methylmorpholine

C15H23ClN4O — CID 59239235

IUPAC(3S)-4-(2-chloro-6-ethyl-7,7-dimethyl-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methylmorpholine
SMILESCCN1Cc2c(N3CCOC[C@@H]3C)nc(Cl)nc2C1(C)C
InChIInChI=1S/C15H23ClN4O/c1-5-19-8-11-12(15(19,3)4)17-14(16)18-13(11)20-6-7-21-9-10(20)2/h10H,5-9H2,1-4H3/t10-/m0/s1
InChIKeyCHYPJHZKHWTTJK-JTQLQIEISA-N
MW310.83 g/mol
LogP2.43
Rot. Bonds2

About (3S)-4-(2-chloro-6-ethyl-7,7-dimethyl-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methylmorpholine

(3S)-4-(2-chloro-6-ethyl-7,7-dimethyl-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methylmorpholine (PubChem CID 59239235) has the molecular formula C15H23ClN4O and a molecular weight of 310.83 g/mol. Its IUPAC name is (3S)-4-(2-chloro-6-ethyl-7,7-dimethyl-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methylmorpholine.

Molecular Properties

Compound Name(3S)-4-(2-chloro-6-ethyl-7,7-dimethyl-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methylmorpholine
PubChem CID59239235
Molecular FormulaC15H23ClN4O
Molecular Weight310.83 g/mol
Exact Mass310.16
IUPAC Name(3S)-4-(2-chloro-6-ethyl-7,7-dimethyl-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methylmorpholine
SMILESCCN1Cc2c(N3CCOC[C@@H]3C)nc(Cl)nc2C1(C)C
InChIInChI=1S/C15H23ClN4O/c1-5-19-8-11-12(15(19,3)4)17-14(16)18-13(11)20-6-7-21-9-10(20)2/h10H,5-9H2,1-4H3/t10-/m0/s1
InChIKeyCHYPJHZKHWTTJK-JTQLQIEISA-N
XLogP2.43
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S)-4-(2-chloro-6-ethyl-7,7-dimethyl-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methylmorpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(2-chloro-6-ethyl-7,7-dimethyl-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methylmorpholine?
The IUPAC name of (3S)-4-(2-chloro-6-ethyl-7,7-dimethyl-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methylmorpholine (CID 59239235) is (3S)-4-(2-chloro-6-ethyl-7,7-dimethyl-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methylmorpholine.
What is the SMILES notation for (3S)-4-(2-chloro-6-ethyl-7,7-dimethyl-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methylmorpholine?
The canonical SMILES for (3S)-4-(2-chloro-6-ethyl-7,7-dimethyl-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methylmorpholine is CCN1Cc2c(N3CCOC[C@@H]3C)nc(Cl)nc2C1(C)C.
What is the InChIKey of (3S)-4-(2-chloro-6-ethyl-7,7-dimethyl-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methylmorpholine?
The InChIKey is CHYPJHZKHWTTJK-JTQLQIEISA-N. The full InChI is InChI=1S/C15H23ClN4O/c1-5-19-8-11-12(15(19,3)4)17-14(16)18-13(11)20-6-7-21-9-10(20)2/h10H,5-9H2,1-4H3/t10-/m0/s1.
What are the key properties of (3S)-4-(2-chloro-6-ethyl-7,7-dimethyl-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methylmorpholine?
(3S)-4-(2-chloro-6-ethyl-7,7-dimethyl-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methylmorpholine has a molecular weight of 310.83 g/mol, XLogP of 2.43, 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-ethyl-7,7-dimethyl-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methylmorpholine is sourced from PubChem (CID 59239235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).