3-[7-[2-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol

C30H28N6O — CID 46880137

IUPAC3-[7-[2-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol
SMILESCc1cc(N2C[C@@H]3C[C@H]2CN3C)ccc1-c1ccnc2c(-c3cccc(O)c3)c(-c3ccncc3)nn12
InChIInChI=1S/C30H28N6O/c1-19-14-22(35-18-23-16-24(35)17-34(23)2)6-7-26(19)27-10-13-32-30-28(21-4-3-5-25(37)15-21)29(33-36(27)30)20-8-11-31-12-9-20/h3-15,23-24,37H,16-18H2,1-2H3/t23-,24-/m0/s1
InChIKeyRRSJWNKMMLAHOA-ZEQRLZLVSA-N
MW488.60 g/mol
LogP5.03
Rot. Bonds4

About 3-[7-[2-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol

3-[7-[2-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol (PubChem CID 46880137) has the molecular formula C30H28N6O and a molecular weight of 488.60 g/mol. Its IUPAC name is 3-[7-[2-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol.

Molecular Properties

Compound Name3-[7-[2-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol
PubChem CID46880137
Molecular FormulaC30H28N6O
Molecular Weight488.60 g/mol
Exact Mass488.23
IUPAC Name3-[7-[2-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol
SMILESCc1cc(N2C[C@@H]3C[C@H]2CN3C)ccc1-c1ccnc2c(-c3cccc(O)c3)c(-c3ccncc3)nn12
InChIInChI=1S/C30H28N6O/c1-19-14-22(35-18-23-16-24(35)17-34(23)2)6-7-26(19)27-10-13-32-30-28(21-4-3-5-25(37)15-21)29(33-36(27)30)20-8-11-31-12-9-20/h3-15,23-24,37H,16-18H2,1-2H3/t23-,24-/m0/s1
InChIKeyRRSJWNKMMLAHOA-ZEQRLZLVSA-N
XLogP5.03
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.60
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[7-[2-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[2-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol?
The IUPAC name of 3-[7-[2-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol (CID 46880137) is 3-[7-[2-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol.
What is the SMILES notation for 3-[7-[2-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol?
The canonical SMILES for 3-[7-[2-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol is Cc1cc(N2C[C@@H]3C[C@H]2CN3C)ccc1-c1ccnc2c(-c3cccc(O)c3)c(-c3ccncc3)nn12.
What is the InChIKey of 3-[7-[2-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol?
The InChIKey is RRSJWNKMMLAHOA-ZEQRLZLVSA-N. The full InChI is InChI=1S/C30H28N6O/c1-19-14-22(35-18-23-16-24(35)17-34(23)2)6-7-26(19)27-10-13-32-30-28(21-4-3-5-25(37)15-21)29(33-36(27)30)20-8-11-31-12-9-20/h3-15,23-24,37H,16-18H2,1-2H3/t23-,24-/m0/s1.
What are the key properties of 3-[7-[2-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol?
3-[7-[2-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol has a molecular weight of 488.60 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[2-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol is sourced from PubChem (CID 46880137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).