tert-butyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

C21H22F6N4O2 — CID 162717440

IUPACtert-butyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cnc(NCCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2C1
InChIInChI=1S/C21H22F6N4O2/c1-19(2,3)33-18(32)31-10-13-9-29-17(30-16(13)11-31)28-5-4-12-6-14(20(22,23)24)8-15(7-12)21(25,26)27/h6-9H,4-5,10-11H2,1-3H3,(H,28,29,30)
InChIKeyOYHJCASVRUGJMU-UHFFFAOYSA-N
MW476.42 g/mol
LogP5.42
Rot. Bonds4

About tert-butyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

tert-butyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 162717440) has the molecular formula C21H22F6N4O2 and a molecular weight of 476.42 g/mol. Its IUPAC name is tert-butyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID162717440
Molecular FormulaC21H22F6N4O2
Molecular Weight476.42 g/mol
Exact Mass476.16
IUPAC Nametert-butyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cnc(NCCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2C1
InChIInChI=1S/C21H22F6N4O2/c1-19(2,3)33-18(32)31-10-13-9-29-17(30-16(13)11-31)28-5-4-12-6-14(20(22,23)24)8-15(7-12)21(25,26)27/h6-9H,4-5,10-11H2,1-3H3,(H,28,29,30)
InChIKeyOYHJCASVRUGJMU-UHFFFAOYSA-N
XLogP5.42
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.42
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 162717440) is tert-butyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)N1Cc2cnc(NCCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2C1.
What is the InChIKey of tert-butyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is OYHJCASVRUGJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F6N4O2/c1-19(2,3)33-18(32)31-10-13-9-29-17(30-16(13)11-31)28-5-4-12-6-14(20(22,23)24)8-15(7-12)21(25,26)27/h6-9H,4-5,10-11H2,1-3H3,(H,28,29,30).
What are the key properties of tert-butyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 476.42 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 162717440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).