4-ethoxy-N-[2-methoxy-4-[2,2,2-trifluoro-1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C22H24F3N5O3 — CID 170197143

IUPAC4-ethoxy-N-[2-methoxy-4-[2,2,2-trifluoro-1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCOc1nc(Nc2ccc(C(N3C[C@@H]4C[C@H]3CO4)C(F)(F)F)cc2OC)nc2[nH]ccc12
InChIInChI=1S/C22H24F3N5O3/c1-3-32-20-15-6-7-26-19(15)28-21(29-20)27-16-5-4-12(8-17(16)31-2)18(22(23,24)25)30-10-14-9-13(30)11-33-14/h4-8,13-14,18H,3,9-11H2,1-2H3,(H2,26,27,28,29)/t13-,14-,18?/m0/s1
InChIKeyRDWLJAIVMOPVEA-QPKCZYJBSA-N
MW463.46 g/mol
LogP4.19
Rot. Bonds7

About 4-ethoxy-N-[2-methoxy-4-[2,2,2-trifluoro-1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

4-ethoxy-N-[2-methoxy-4-[2,2,2-trifluoro-1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 170197143) has the molecular formula C22H24F3N5O3 and a molecular weight of 463.46 g/mol. Its IUPAC name is 4-ethoxy-N-[2-methoxy-4-[2,2,2-trifluoro-1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-ethoxy-N-[2-methoxy-4-[2,2,2-trifluoro-1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID170197143
Molecular FormulaC22H24F3N5O3
Molecular Weight463.46 g/mol
Exact Mass463.18
IUPAC Name4-ethoxy-N-[2-methoxy-4-[2,2,2-trifluoro-1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCOc1nc(Nc2ccc(C(N3C[C@@H]4C[C@H]3CO4)C(F)(F)F)cc2OC)nc2[nH]ccc12
InChIInChI=1S/C22H24F3N5O3/c1-3-32-20-15-6-7-26-19(15)28-21(29-20)27-16-5-4-12(8-17(16)31-2)18(22(23,24)25)30-10-14-9-13(30)11-33-14/h4-8,13-14,18H,3,9-11H2,1-2H3,(H2,26,27,28,29)/t13-,14-,18?/m0/s1
InChIKeyRDWLJAIVMOPVEA-QPKCZYJBSA-N
XLogP4.19
TPSA84.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-ethoxy-N-[2-methoxy-4-[2,2,2-trifluoro-1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[2-methoxy-4-[2,2,2-trifluoro-1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 4-ethoxy-N-[2-methoxy-4-[2,2,2-trifluoro-1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 170197143) is 4-ethoxy-N-[2-methoxy-4-[2,2,2-trifluoro-1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-ethoxy-N-[2-methoxy-4-[2,2,2-trifluoro-1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-ethoxy-N-[2-methoxy-4-[2,2,2-trifluoro-1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is CCOc1nc(Nc2ccc(C(N3C[C@@H]4C[C@H]3CO4)C(F)(F)F)cc2OC)nc2[nH]ccc12.
What is the InChIKey of 4-ethoxy-N-[2-methoxy-4-[2,2,2-trifluoro-1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is RDWLJAIVMOPVEA-QPKCZYJBSA-N. The full InChI is InChI=1S/C22H24F3N5O3/c1-3-32-20-15-6-7-26-19(15)28-21(29-20)27-16-5-4-12(8-17(16)31-2)18(22(23,24)25)30-10-14-9-13(30)11-33-14/h4-8,13-14,18H,3,9-11H2,1-2H3,(H2,26,27,28,29)/t13-,14-,18?/m0/s1.
What are the key properties of 4-ethoxy-N-[2-methoxy-4-[2,2,2-trifluoro-1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
4-ethoxy-N-[2-methoxy-4-[2,2,2-trifluoro-1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 463.46 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[2-methoxy-4-[2,2,2-trifluoro-1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 170197143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).