(4S)-2-amino-4-[3-[6-(2,6-diazaspiro[3.4]octan-6-yl)-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

C29H38N10OS — CID 168833841

IUPAC(4S)-2-amino-4-[3-[6-(2,6-diazaspiro[3.4]octan-6-yl)-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESC[C@H]1CN(C)CCCN1c1nc(-c2noc([C@@]3(C)CCCc4sc(N)c(C#N)c43)n2)cc(N2CCC3(CNC3)C2)n1
InChIInChI=1S/C29H38N10OS/c1-18-14-37(3)9-5-10-39(18)27-33-20(12-22(34-27)38-11-8-29(17-38)15-32-16-29)25-35-26(40-36-25)28(2)7-4-6-21-23(28)19(13-30)24(31)41-21/h12,18,32H,4-11,14-17,31H2,1-3H3/t18-,28-/m0/s1
InChIKeyGZCGOHXVDKLKHE-JMQGSBJISA-N
MW574.76 g/mol
LogP3.01
Rot. Bonds4

About (4S)-2-amino-4-[3-[6-(2,6-diazaspiro[3.4]octan-6-yl)-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

(4S)-2-amino-4-[3-[6-(2,6-diazaspiro[3.4]octan-6-yl)-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (PubChem CID 168833841) has the molecular formula C29H38N10OS and a molecular weight of 574.76 g/mol. Its IUPAC name is (4S)-2-amino-4-[3-[6-(2,6-diazaspiro[3.4]octan-6-yl)-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-[3-[6-(2,6-diazaspiro[3.4]octan-6-yl)-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
PubChem CID168833841
Molecular FormulaC29H38N10OS
Molecular Weight574.76 g/mol
Exact Mass574.30
IUPAC Name(4S)-2-amino-4-[3-[6-(2,6-diazaspiro[3.4]octan-6-yl)-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESC[C@H]1CN(C)CCCN1c1nc(-c2noc([C@@]3(C)CCCc4sc(N)c(C#N)c43)n2)cc(N2CCC3(CNC3)C2)n1
InChIInChI=1S/C29H38N10OS/c1-18-14-37(3)9-5-10-39(18)27-33-20(12-22(34-27)38-11-8-29(17-38)15-32-16-29)25-35-26(40-36-25)28(2)7-4-6-21-23(28)19(13-30)24(31)41-21/h12,18,32H,4-11,14-17,31H2,1-3H3/t18-,28-/m0/s1
InChIKeyGZCGOHXVDKLKHE-JMQGSBJISA-N
XLogP3.01
TPSA136.26 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.76
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (4S)-2-amino-4-[3-[6-(2,6-diazaspiro[3.4]octan-6-yl)-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-[3-[6-(2,6-diazaspiro[3.4]octan-6-yl)-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-[3-[6-(2,6-diazaspiro[3.4]octan-6-yl)-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (CID 168833841) is (4S)-2-amino-4-[3-[6-(2,6-diazaspiro[3.4]octan-6-yl)-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-[3-[6-(2,6-diazaspiro[3.4]octan-6-yl)-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-[3-[6-(2,6-diazaspiro[3.4]octan-6-yl)-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is C[C@H]1CN(C)CCCN1c1nc(-c2noc([C@@]3(C)CCCc4sc(N)c(C#N)c43)n2)cc(N2CCC3(CNC3)C2)n1.
What is the InChIKey of (4S)-2-amino-4-[3-[6-(2,6-diazaspiro[3.4]octan-6-yl)-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The InChIKey is GZCGOHXVDKLKHE-JMQGSBJISA-N. The full InChI is InChI=1S/C29H38N10OS/c1-18-14-37(3)9-5-10-39(18)27-33-20(12-22(34-27)38-11-8-29(17-38)15-32-16-29)25-35-26(40-36-25)28(2)7-4-6-21-23(28)19(13-30)24(31)41-21/h12,18,32H,4-11,14-17,31H2,1-3H3/t18-,28-/m0/s1.
What are the key properties of (4S)-2-amino-4-[3-[6-(2,6-diazaspiro[3.4]octan-6-yl)-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
(4S)-2-amino-4-[3-[6-(2,6-diazaspiro[3.4]octan-6-yl)-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile has a molecular weight of 574.76 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-[3-[6-(2,6-diazaspiro[3.4]octan-6-yl)-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 168833841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).