ethane;1-[(7S)-3-[3-methyl-4-methylsulfanyl-1-[(2S,3S)-3-pyrrolidin-1-ylbutan-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one

C29H44N6O2S — CID 178105107

IUPACethane;1-[(7S)-3-[3-methyl-4-methylsulfanyl-1-[(2S,3S)-3-pyrrolidin-1-ylbutan-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one
SMILESCC.CCCCC(=O)[C@H]1CCCc2c(-c3nc(SC)c4c(C)nn([C@@H](C)[C@H](C)N5CCCC5)c4n3)noc21
InChIInChI=1S/C27H38N6O2S.C2H6/c1-6-7-13-21(34)19-11-10-12-20-23(31-35-24(19)20)25-28-26-22(27(29-25)36-5)16(2)30-33(26)18(4)17(3)32-14-8-9-15-32;1-2/h17-19H,6-15H2,1-5H3;1-2H3/t17-,18-,19+;/m0./s1
InChIKeyRTBBBMIYLJRBCH-OXJRKUMDSA-N
MW540.78 g/mol
LogP6.76
Rot. Bonds9

About ethane;1-[(7S)-3-[3-methyl-4-methylsulfanyl-1-[(2S,3S)-3-pyrrolidin-1-ylbutan-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one

ethane;1-[(7S)-3-[3-methyl-4-methylsulfanyl-1-[(2S,3S)-3-pyrrolidin-1-ylbutan-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one (PubChem CID 178105107) has the molecular formula C29H44N6O2S and a molecular weight of 540.78 g/mol. Its IUPAC name is ethane;1-[(7S)-3-[3-methyl-4-methylsulfanyl-1-[(2S,3S)-3-pyrrolidin-1-ylbutan-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one.

Molecular Properties

Compound Nameethane;1-[(7S)-3-[3-methyl-4-methylsulfanyl-1-[(2S,3S)-3-pyrrolidin-1-ylbutan-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one
PubChem CID178105107
Molecular FormulaC29H44N6O2S
Molecular Weight540.78 g/mol
Exact Mass540.32
IUPAC Nameethane;1-[(7S)-3-[3-methyl-4-methylsulfanyl-1-[(2S,3S)-3-pyrrolidin-1-ylbutan-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one
SMILESCC.CCCCC(=O)[C@H]1CCCc2c(-c3nc(SC)c4c(C)nn([C@@H](C)[C@H](C)N5CCCC5)c4n3)noc21
InChIInChI=1S/C27H38N6O2S.C2H6/c1-6-7-13-21(34)19-11-10-12-20-23(31-35-24(19)20)25-28-26-22(27(29-25)36-5)16(2)30-33(26)18(4)17(3)32-14-8-9-15-32;1-2/h17-19H,6-15H2,1-5H3;1-2H3/t17-,18-,19+;/m0./s1
InChIKeyRTBBBMIYLJRBCH-OXJRKUMDSA-N
XLogP6.76
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.78
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethane;1-[(7S)-3-[3-methyl-4-methylsulfanyl-1-[(2S,3S)-3-pyrrolidin-1-ylbutan-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[(7S)-3-[3-methyl-4-methylsulfanyl-1-[(2S,3S)-3-pyrrolidin-1-ylbutan-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one?
The IUPAC name of ethane;1-[(7S)-3-[3-methyl-4-methylsulfanyl-1-[(2S,3S)-3-pyrrolidin-1-ylbutan-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one (CID 178105107) is ethane;1-[(7S)-3-[3-methyl-4-methylsulfanyl-1-[(2S,3S)-3-pyrrolidin-1-ylbutan-2-yl]pyrazolo[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 ethane;1-[(7S)-3-[3-methyl-4-methylsulfanyl-1-[(2S,3S)-3-pyrrolidin-1-ylbutan-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one?
The canonical SMILES for ethane;1-[(7S)-3-[3-methyl-4-methylsulfanyl-1-[(2S,3S)-3-pyrrolidin-1-ylbutan-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one is CC.CCCCC(=O)[C@H]1CCCc2c(-c3nc(SC)c4c(C)nn([C@@H](C)[C@H](C)N5CCCC5)c4n3)noc21.
What is the InChIKey of ethane;1-[(7S)-3-[3-methyl-4-methylsulfanyl-1-[(2S,3S)-3-pyrrolidin-1-ylbutan-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one?
The InChIKey is RTBBBMIYLJRBCH-OXJRKUMDSA-N. The full InChI is InChI=1S/C27H38N6O2S.C2H6/c1-6-7-13-21(34)19-11-10-12-20-23(31-35-24(19)20)25-28-26-22(27(29-25)36-5)16(2)30-33(26)18(4)17(3)32-14-8-9-15-32;1-2/h17-19H,6-15H2,1-5H3;1-2H3/t17-,18-,19+;/m0./s1.
What are the key properties of ethane;1-[(7S)-3-[3-methyl-4-methylsulfanyl-1-[(2S,3S)-3-pyrrolidin-1-ylbutan-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one?
ethane;1-[(7S)-3-[3-methyl-4-methylsulfanyl-1-[(2S,3S)-3-pyrrolidin-1-ylbutan-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one has a molecular weight of 540.78 g/mol, XLogP of 6.76, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(7S)-3-[3-methyl-4-methylsulfanyl-1-[(2S,3S)-3-pyrrolidin-1-ylbutan-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one is sourced from PubChem (CID 178105107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).