1-[(7S)-3-[1-[(2S,3S)-3-(diethylamino)butan-2-yl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one

C26H38N6O2S — CID 178104981

IUPAC1-[(7S)-3-[1-[(2S,3S)-3-(diethylamino)butan-2-yl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one
SMILESCCCCC(=O)[C@H]1CCCc2c(-c3nc(SC)c4cnn([C@@H](C)[C@H](C)N(CC)CC)c4n3)noc21
InChIInChI=1S/C26H38N6O2S/c1-7-10-14-21(33)18-12-11-13-19-22(30-34-23(18)19)24-28-25-20(26(29-24)35-6)15-27-32(25)17(5)16(4)31(8-2)9-3/h15-18H,7-14H2,1-6H3/t16-,17-,18+/m0/s1
InChIKeyMNCIHYIVJRTUMZ-OKZBNKHCSA-N
MW498.70 g/mol
LogP5.67
Rot. Bonds11

About 1-[(7S)-3-[1-[(2S,3S)-3-(diethylamino)butan-2-yl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one

1-[(7S)-3-[1-[(2S,3S)-3-(diethylamino)butan-2-yl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one (PubChem CID 178104981) has the molecular formula C26H38N6O2S and a molecular weight of 498.70 g/mol. Its IUPAC name is 1-[(7S)-3-[1-[(2S,3S)-3-(diethylamino)butan-2-yl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one.

Molecular Properties

Compound Name1-[(7S)-3-[1-[(2S,3S)-3-(diethylamino)butan-2-yl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one
PubChem CID178104981
Molecular FormulaC26H38N6O2S
Molecular Weight498.70 g/mol
Exact Mass498.28
IUPAC Name1-[(7S)-3-[1-[(2S,3S)-3-(diethylamino)butan-2-yl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one
SMILESCCCCC(=O)[C@H]1CCCc2c(-c3nc(SC)c4cnn([C@@H](C)[C@H](C)N(CC)CC)c4n3)noc21
InChIInChI=1S/C26H38N6O2S/c1-7-10-14-21(33)18-12-11-13-19-22(30-34-23(18)19)24-28-25-20(26(29-24)35-6)15-27-32(25)17(5)16(4)31(8-2)9-3/h15-18H,7-14H2,1-6H3/t16-,17-,18+/m0/s1
InChIKeyMNCIHYIVJRTUMZ-OKZBNKHCSA-N
XLogP5.67
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.70
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[(7S)-3-[1-[(2S,3S)-3-(diethylamino)butan-2-yl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(7S)-3-[1-[(2S,3S)-3-(diethylamino)butan-2-yl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one?
The IUPAC name of 1-[(7S)-3-[1-[(2S,3S)-3-(diethylamino)butan-2-yl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one (CID 178104981) is 1-[(7S)-3-[1-[(2S,3S)-3-(diethylamino)butan-2-yl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one.
What is the SMILES notation for 1-[(7S)-3-[1-[(2S,3S)-3-(diethylamino)butan-2-yl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one?
The canonical SMILES for 1-[(7S)-3-[1-[(2S,3S)-3-(diethylamino)butan-2-yl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one is CCCCC(=O)[C@H]1CCCc2c(-c3nc(SC)c4cnn([C@@H](C)[C@H](C)N(CC)CC)c4n3)noc21.
What is the InChIKey of 1-[(7S)-3-[1-[(2S,3S)-3-(diethylamino)butan-2-yl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one?
The InChIKey is MNCIHYIVJRTUMZ-OKZBNKHCSA-N. The full InChI is InChI=1S/C26H38N6O2S/c1-7-10-14-21(33)18-12-11-13-19-22(30-34-23(18)19)24-28-25-20(26(29-24)35-6)15-27-32(25)17(5)16(4)31(8-2)9-3/h15-18H,7-14H2,1-6H3/t16-,17-,18+/m0/s1.
What are the key properties of 1-[(7S)-3-[1-[(2S,3S)-3-(diethylamino)butan-2-yl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one?
1-[(7S)-3-[1-[(2S,3S)-3-(diethylamino)butan-2-yl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one has a molecular weight of 498.70 g/mol, XLogP of 5.67, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7S)-3-[1-[(2S,3S)-3-(diethylamino)butan-2-yl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one is sourced from PubChem (CID 178104981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).