(4S)-2-amino-4-[4-butyl-3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C33H47N9OS — CID 170030727

IUPAC(4S)-2-amino-4-[4-butyl-3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCCCCc1c(-c2nc(N3CC[C@H](N(C)C)C3)cc(N3CCCN(C)C[C@@H]3C)n2)noc1[C@H]1CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C33H47N9OS/c1-6-7-10-24-30(38-43-31(24)23-11-8-12-26-29(23)25(18-34)32(35)44-26)33-36-27(41-16-13-22(20-41)39(3)4)17-28(37-33)42-15-9-14-40(5)19-21(42)2/h17,21-23H,6-16,19-20,35H2,1-5H3/t21-,22-,23-/m0/s1
InChIKeyNXTDLRVGPIFGJW-VABKMULXSA-N
MW617.87 g/mol
LogP5.13
Rot. Bonds8

About (4S)-2-amino-4-[4-butyl-3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

(4S)-2-amino-4-[4-butyl-3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 170030727) has the molecular formula C33H47N9OS and a molecular weight of 617.87 g/mol. Its IUPAC name is (4S)-2-amino-4-[4-butyl-3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-[4-butyl-3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID170030727
Molecular FormulaC33H47N9OS
Molecular Weight617.87 g/mol
Exact Mass617.36
IUPAC Name(4S)-2-amino-4-[4-butyl-3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCCCCc1c(-c2nc(N3CC[C@H](N(C)C)C3)cc(N3CCCN(C)C[C@@H]3C)n2)noc1[C@H]1CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C33H47N9OS/c1-6-7-10-24-30(38-43-31(24)23-11-8-12-26-29(23)25(18-34)32(35)44-26)33-36-27(41-16-13-22(20-41)39(3)4)17-28(37-33)42-15-9-14-40(5)19-21(42)2/h17,21-23H,6-16,19-20,35H2,1-5H3/t21-,22-,23-/m0/s1
InChIKeyNXTDLRVGPIFGJW-VABKMULXSA-N
XLogP5.13
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500617.87
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (4S)-2-amino-4-[4-butyl-3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-[4-butyl-3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-[4-butyl-3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 170030727) is (4S)-2-amino-4-[4-butyl-3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-[4-butyl-3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-[4-butyl-3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is CCCCc1c(-c2nc(N3CC[C@H](N(C)C)C3)cc(N3CCCN(C)C[C@@H]3C)n2)noc1[C@H]1CCCc2sc(N)c(C#N)c21.
What is the InChIKey of (4S)-2-amino-4-[4-butyl-3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is NXTDLRVGPIFGJW-VABKMULXSA-N. The full InChI is InChI=1S/C33H47N9OS/c1-6-7-10-24-30(38-43-31(24)23-11-8-12-26-29(23)25(18-34)32(35)44-26)33-36-27(41-16-13-22(20-41)39(3)4)17-28(37-33)42-15-9-14-40(5)19-21(42)2/h17,21-23H,6-16,19-20,35H2,1-5H3/t21-,22-,23-/m0/s1.
What are the key properties of (4S)-2-amino-4-[4-butyl-3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
(4S)-2-amino-4-[4-butyl-3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 617.87 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-[4-butyl-3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170030727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).