2,4-dimethyl-3-[6-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenol

C23H22N6O2 — CID 172556497

IUPAC2,4-dimethyl-3-[6-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenol
SMILESCc1ccc(O)c(C)c1-c1cnc2[nH]c(-c3cnc(N4C[C@@H]5C[C@H]4CO5)nc3)cc2n1
InChIInChI=1S/C23H22N6O2/c1-12-3-4-20(30)13(2)21(12)19-9-24-22-18(27-19)6-17(28-22)14-7-25-23(26-8-14)29-10-16-5-15(29)11-31-16/h3-4,6-9,15-16,30H,5,10-11H2,1-2H3,(H,24,28)/t15-,16-/m0/s1
InChIKeyLMILEWIEIDIQGQ-HOTGVXAUSA-N
MW414.47 g/mol
LogP3.38
Rot. Bonds3

About 2,4-dimethyl-3-[6-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenol

2,4-dimethyl-3-[6-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenol (PubChem CID 172556497) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 2,4-dimethyl-3-[6-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenol.

Molecular Properties

Compound Name2,4-dimethyl-3-[6-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenol
PubChem CID172556497
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name2,4-dimethyl-3-[6-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenol
SMILESCc1ccc(O)c(C)c1-c1cnc2[nH]c(-c3cnc(N4C[C@@H]5C[C@H]4CO5)nc3)cc2n1
InChIInChI=1S/C23H22N6O2/c1-12-3-4-20(30)13(2)21(12)19-9-24-22-18(27-19)6-17(28-22)14-7-25-23(26-8-14)29-10-16-5-15(29)11-31-16/h3-4,6-9,15-16,30H,5,10-11H2,1-2H3,(H,24,28)/t15-,16-/m0/s1
InChIKeyLMILEWIEIDIQGQ-HOTGVXAUSA-N
XLogP3.38
TPSA100.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2,4-dimethyl-3-[6-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-3-[6-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenol?
The IUPAC name of 2,4-dimethyl-3-[6-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenol (CID 172556497) is 2,4-dimethyl-3-[6-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenol.
What is the SMILES notation for 2,4-dimethyl-3-[6-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenol?
The canonical SMILES for 2,4-dimethyl-3-[6-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenol is Cc1ccc(O)c(C)c1-c1cnc2[nH]c(-c3cnc(N4C[C@@H]5C[C@H]4CO5)nc3)cc2n1.
What is the InChIKey of 2,4-dimethyl-3-[6-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenol?
The InChIKey is LMILEWIEIDIQGQ-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H22N6O2/c1-12-3-4-20(30)13(2)21(12)19-9-24-22-18(27-19)6-17(28-22)14-7-25-23(26-8-14)29-10-16-5-15(29)11-31-16/h3-4,6-9,15-16,30H,5,10-11H2,1-2H3,(H,24,28)/t15-,16-/m0/s1.
What are the key properties of 2,4-dimethyl-3-[6-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenol?
2,4-dimethyl-3-[6-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenol has a molecular weight of 414.47 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-3-[6-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-5-yl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenol is sourced from PubChem (CID 172556497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).