tert-butyl 2-chloro-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

C16H23ClN4O3 — CID 86663148

IUPACtert-butyl 2-chloro-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESC[C@H]1COCCN1c1nc(Cl)nc2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H23ClN4O3/c1-10-9-23-6-5-21(10)13-11-7-20(15(22)24-16(2,3)4)8-12(11)18-14(17)19-13/h10H,5-9H2,1-4H3/t10-/m0/s1
InChIKeyMGNBWFPUVHEXRG-JTQLQIEISA-N
MW354.84 g/mol
LogP2.61
Rot. Bonds1

About tert-butyl 2-chloro-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

tert-butyl 2-chloro-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 86663148) has the molecular formula C16H23ClN4O3 and a molecular weight of 354.84 g/mol. Its IUPAC name is tert-butyl 2-chloro-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID86663148
Molecular FormulaC16H23ClN4O3
Molecular Weight354.84 g/mol
Exact Mass354.15
IUPAC Nametert-butyl 2-chloro-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESC[C@H]1COCCN1c1nc(Cl)nc2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H23ClN4O3/c1-10-9-23-6-5-21(10)13-11-7-20(15(22)24-16(2,3)4)8-12(11)18-14(17)19-13/h10H,5-9H2,1-4H3/t10-/m0/s1
InChIKeyMGNBWFPUVHEXRG-JTQLQIEISA-N
XLogP2.61
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-chloro-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 86663148) is tert-butyl 2-chloro-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-chloro-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-chloro-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is C[C@H]1COCCN1c1nc(Cl)nc2c1CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-chloro-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is MGNBWFPUVHEXRG-JTQLQIEISA-N. The full InChI is InChI=1S/C16H23ClN4O3/c1-10-9-23-6-5-21(10)13-11-7-20(15(22)24-16(2,3)4)8-12(11)18-14(17)19-13/h10H,5-9H2,1-4H3/t10-/m0/s1.
What are the key properties of tert-butyl 2-chloro-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 2-chloro-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 354.84 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 86663148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).