1-[2-[3-[(hexan-3-ylamino)methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one

C24H32N4O — CID 67347177

IUPAC1-[2-[3-[(hexan-3-ylamino)methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
SMILESCCCC(CC)NCc1cccc(-c2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)c1
InChIInChI=1S/C24H32N4O/c1-6-9-18(7-2)25-13-16-10-8-11-17(12-16)20-15-27-23-21(28-20)19(14-26-23)22(29)24(3,4)5/h8,10-12,14-15,18,25H,6-7,9,13H2,1-5H3,(H,26,27)
InChIKeySEYBDYCWBZRVPA-UHFFFAOYSA-N
MW392.55 g/mol
LogP5.52
Rot. Bonds8

About 1-[2-[3-[(hexan-3-ylamino)methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one

1-[2-[3-[(hexan-3-ylamino)methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one (PubChem CID 67347177) has the molecular formula C24H32N4O and a molecular weight of 392.55 g/mol. Its IUPAC name is 1-[2-[3-[(hexan-3-ylamino)methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[2-[3-[(hexan-3-ylamino)methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
PubChem CID67347177
Molecular FormulaC24H32N4O
Molecular Weight392.55 g/mol
Exact Mass392.26
IUPAC Name1-[2-[3-[(hexan-3-ylamino)methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
SMILESCCCC(CC)NCc1cccc(-c2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)c1
InChIInChI=1S/C24H32N4O/c1-6-9-18(7-2)25-13-16-10-8-11-17(12-16)20-15-27-23-21(28-20)19(14-26-23)22(29)24(3,4)5/h8,10-12,14-15,18,25H,6-7,9,13H2,1-5H3,(H,26,27)
InChIKeySEYBDYCWBZRVPA-UHFFFAOYSA-N
XLogP5.52
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.55
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[(hexan-3-ylamino)methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[2-[3-[(hexan-3-ylamino)methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one (CID 67347177) is 1-[2-[3-[(hexan-3-ylamino)methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[2-[3-[(hexan-3-ylamino)methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[2-[3-[(hexan-3-ylamino)methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one is CCCC(CC)NCc1cccc(-c2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)c1.
What is the InChIKey of 1-[2-[3-[(hexan-3-ylamino)methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The InChIKey is SEYBDYCWBZRVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O/c1-6-9-18(7-2)25-13-16-10-8-11-17(12-16)20-15-27-23-21(28-20)19(14-26-23)22(29)24(3,4)5/h8,10-12,14-15,18,25H,6-7,9,13H2,1-5H3,(H,26,27).
What are the key properties of 1-[2-[3-[(hexan-3-ylamino)methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
1-[2-[3-[(hexan-3-ylamino)methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one has a molecular weight of 392.55 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[(hexan-3-ylamino)methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 67347177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).